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NIST 14 MS/MS Library (2014)

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The NIST MS/MS Library 2014 is a collection of MS/MS Spectra and search software. It is included in the complete NIST MS 2014 database (of EI, MS/MS, and GC data), but the MS/MS portion can also be purchased separately, as described here. The search software is based on the widely used NIST MS Search.

Main Features

This product is a subset of the NIST Standard Reference Database 1A NIST/EPA/NIH MASS SPECTRAL LIBRARY (NIST 2014), and the MS/MS database has also been expanded for 2014. It also includes the NIST MASS SPECTRAL SEARCH PROGRAM Version 2.2 (22 Apr 2014) for use with Microsoft® Windows™.

Statistics

This release contains MS/MS libraries (nist_msms and nist_msms2) with 193,164 spectra of 41,475 ions.

NIST 2014 Detailed Stats:
=========================
                    #spectra  #compounds   #ions
MS/MS (small molecules)
- Ion Trap           48,238    7,254      39,148
- collision cell    144,881    6,793      12,133
  - QTOF             42,588    2,783       4,379
  - QQQ              33,325    2,333       3,236
  - HCD              68,968    3,133       6,193
MS/MS (commercial peptides)
- Ion Trap            2,978      917       2,978
- collision cell     38,187      899       2,702
Total MS/MS
- Ion Trap           51,216    8,171      42,126
- collision cell    183,068    7,692      14,835
- Total             234,284    9,344      45,298
History of the releases:
========================
Release   Number of       Number of    Software
Year      spectra(MS/MS)  ions (MS/MS) Version

2014      234,284          45,298       2.2
2012      121,586          15,180       2.0g
2011       95,409          12,568       2.0f
2008       14,802           5,308
2005        5,191           1,920
Older NIST 2012 Detailed Stats:
Older NIST 2011 Detailed Stats:

Here is breakdown by mass:

Many other NIST MS/MS Peptide libraries are available for download free of charge at http://peptide.nist.gov .

System requirements:

This MS search program is a 32-bit Windows application and thus requires Windows NT 4.0, 2000, XP, Vista, 7, 8, or 8.1. Note: MS Interpreter is not compatible with Windows NT 4.0.

New Features of the 2014 program and database:

  • New MS/MS spectra include metabolites, drugs, peptides (biologically active peptides and all di-peptides and tryptic tri-peptides), surfactants, contaminants, sugars, lipids and more.
  • A new MS/MS search for small molecules Improved ability to identify compounds with a few dominant peaks - a common situation for Tandem MS. More robust scoring for spectra acquired on imperfectly-tuned instruments.
  • Import and HiRes search of ‘in-source’ tandem spectra, which do not include a defined m/z of the precursor ion. To import these spectra, select "In-source spectra" in Spectrum Import Options. For more details on in-source spectra, search for “in-source” in the MS Search help.
  • New Spectrum import Options: Control the number of decimal places in the input m/z; Set peak intensity threshold; Set Prepend/Overwrite/Ask automatic mass spectrum import option.
  • Exact Mass Search and Constraint allows searching for exact mass of a precursor using its mass or exact m/z of a product ion. It takes into account the presence or absence of an electron, adducts or losses; accepts uncertainty in ppm or millimass units, and allows searching for isotopic or monoisotopic peaks.
  • Ability to use accurate mass to search exact fragment ion mass values in NIST 14 libraries mainlib, replib, and nist_msms using Exact Mass peak type in the Any Peaks Search.
  • New MS/MS Instrument Type constraint allows displaying in the hit list only spectra measured on Ion Trap, Q-TOF/HCD, Triple quadrupole or Other instrument types. These selections may be combined.
  • New Mass Spectrum Import Options control the number of decimal places in the input m/z set peak intensity threshold set Prepend/Overwrite/Ask automatic mass spectrum import option
  • Menu selection "Options" / "Best matching only" displays in the Lib. Search Hit List only the best matching spectrum of a compound. In case of MS/MS search, spectra are considered as belonging to the same compound if they have identical names or CAS Registry numbers. In case of peptide names represented as sequence of amino acids and a charge, both the name and modifications are compared. There is also a "Best matching only" button on the Lib. Search window tool bar.
  • A small portion of spectra have more than one CAS Registry number. Each CAS r.n. may be used in CAS r.n. search
  • Optionally displayed columns Number of synonyms and Number in other databases and a possibility to sort by them.
  • Sorting Spec List alphabetically.
  • Handling and searching up to 127 MS libraries instead of 16.
  • Max. number of spectra in a library has been increased from 786,420 to 1,048,560.
  • Search for words in mass spectrum text information window (use context menu displayed on right mouse click.)
  • Optional exclusion of Homologs from the results of Structure Similarity Search (Library Search Options, Search tab).
  • Import spectra from mzXML and mzData files in addition to mgf, msp, dta, pkl, JCAMP, etc.
  • Import MS/MS spectra from JCAMP files. See file MSMS_JCAMP_Example.JDX
  • An alternative peak matching method has been added to improve the reliability of the score when searching noisy or high resolution MS/MS spectra
  • Full compatibility with most recent NIST Peptide MS/MS libraries.
  • Copy selected lines from Hit List or Spec List into Windows Clipboard as tab-delimited Unicode text; this may be conveniently pasted into Excel. To copy, press Ctrl-K.
  • Tags for searching in Spectrum Text Info have been added to Tags in Comment Constraint.
  • When a Tag from the "Comment" field is displayed separately, its display in the "Comment" field is suppressed.

New features of the 2011/2012 program and database:

Some noteworthy features of the program and database are:

  • MS/MS browsing window and MS/MS library
  • New type of mass spectrum search: MS/MS Identity search for searching for MS/MS spectra in MS/MS libraries. The updated Lib2NIST converter is a tool for creating MS/MS libraries. To create a MS/MS library, run Lib2NIST and check "MS/MS spectra only" option. For the MS/MS search to work, the MS/MS spectra must contain precursor m/z values. The previously named Similarity "MS\MS" search has been renamed to Similarity "MS/MS in EI" mass spectral library search.
  • Structure searching - the program will find all chemical structures similar to the structure of the search spectrum. The searching can be done using structural data from the NIST MS database, from the user database or from a structure drawn in most chemical drawing packages. A structure may be exported to chemical drawing software. The Structure similarity search algorithm has been changed: now it Includes homologue recognition that generates a match factor of 1000 for homologs. Homologs may be excluded from the hit list. You will need to rebuild structure search databases in user libraries (as you usually need to do after editing a user library containing structures.)
  • Searching in the Contributor/Comment spectral records and extracting tagged fields into the displayed spectrum text information.
  • Drag and Drop - Data can be dragged and dropped between windows. Point mouse to the name of the compound in the spectrum plot window, press and hold the left mouse button, drag the spectrum and drop it into Spec List or Compare Window.
  • User Library Structures - This feature has been present for some time, but many are unaware of it.
  • Compare Views - There are a number of different ways for you to visually compare two spectra.
  • Direct interaction with a number of chemical drawing packages - the clipboard can be used with some of them, most can be used by use of intermediate files.
  • The NIST MS Search program takes advantages of many normal Windows conventions. Look at the context sensitive options on the right mouse button click and on buttons at the top of the window. Look also for "Keyboard shortcut keys" in the index to the Help or search Help for "short cut keys"
  • Thermodynamics-based MS Interpreter program version 2.0. A spectrum with a structure may be sent to MS Interpreter by right-clicking the windows with a mass spectrum and structure and selecting Send To MS Interpreter. A spectrum and/or structure may be pasted or dragged and dropped into the Mass Spectrum or Structure panes of MS Interpreter.

List of Instruments

The small molecules section of the MS/MS library was acquired on the following instruments.

(# spectra/# compounds) instrument, type, ionization [inlet/spectrum type/ion mode] [precursor type]
(54087/2525) Thermo Finnigan Elite Orbitrap, HCD, ESI [(39347) direct flow injection (DFI)/MS2/P; (14740) DFI/MS2/N] [(22096) [M+H]+; (9687) [M-H]-; (7562) [M+H-H2O]+; (3393) [M+Na]+; (2337) [M-H-H2O]-; (1389) [M+H-NH3]+; (1338) [2M-H]-; (1275) [2M+H]+; (1084) [M-2H]2-; (790) [M+2H]2+; (717) [M-H+2Na]+; (474) [M-2H+3Na]+; (351) [Cat]+; (341) [M+H+K]2+; (228) [M+H+Na]2+; (220) [M+NH4]+; (176) [M-H-NH3]-; (119) [M+K]+; (105) [M+2Na-H]+; (50) [M+2Na]2+; (44) [2M+Na]+; (42) [M+H+H2O]+; (41) [M-H+H2O]-; (40) [M+Na-3H]2-; (23) [Cat+H]2+; (20) [M+H-OH]+; (17) [M-H+2K]+; (16) [Cat+I]2+; (16) [Cat-H]+; (13) [Cat]3+; (13) [M+Na-2H]-; (12) [Cat-2H]-; (12) [M+K-2H]-; (12) [Cat]2+; (11) [Cat+2I]+; (9) [M-2H+3K]+; (8) [Cat-H2O]+; (6) [M+2H+Na]3+] (42528/2742) Agilent QTOF 6530, Q-TOF, ESI [(31771) direct flow injection (DFI)/MS2/P; (6722) HPLC/MS2/P; (3997) DFI/MS2/N; (38) LC/MS2/P] [(24768) [M+H]+; (4635) [M+H-H2O]+; (3383) [2M+H]+; (2504) [M+2H]2+; (2432) [M-H]-; (1306) [M+Na]+; (939) [2M-H]-; (731) [M+H-NH3]+; (522) [Cat]+; (306) [3M+H]+; (250) [3M-H]-; (197) [M-H-H2O]-; (133) [M+H+H2O]+; (95) [M-H+2Na]+; (80) [M-H+H2O]-; (73) [M-2H]2-; (42) [M+2H-NH3]2+; (35) [M+K]+; (30) [Cat+H2O]+; (15) [M-H+2K]+; (14) [M+NH4]+; (13) [M-H-NH3]-; (13) [Cat-2H]-; (10) [M]+.; (2) [Cat-H2O]+] (27635/1036) Micromass Quattro Micro, QqQ, ESI [(26662) direct flow injection (DFI)/MS2/P; (967) DFI/MS2/N; (3) HPLC/MS2/P; (3) HPLC/MS2/N] [(15500) [M+H]+; (2779) [M+2H]2+; (2285) [M+Na]+; (1239) [M+H-H2O]+; (608) [M+NH4]+; (549) [M-H]-; (404) [2M+Na]+; (359) [2M+H]+; (324) [Cat]+; (300) [M+NH4-H2O]+; (234) [M+H-H2]+; (151) [M-H+2Na]+; (120) [M+H-NH3]+; (116) [M+H-CH2O2]+; (114) [M+H+O]+; (105) [2M-H]-; (96) [M+H-CO2]+; (84) [M+H-CO]+; (77) [M+H-C5H9NO4]+; (77) [M+H-2H2O]+; (73) [2M-2H+Na]-; (73) [M-2H+Na]-; (70) [M+H-CH4]+; (49) [M+K]+; (43) [M+H-CH4O]+; (42) [M+H-C2H5N]+; (40) [Cat-CO2]+; (38) [3M+Na]+; (37) [M+H+CH3CN]+; (37) [M+H-H2+H2O]+; (36) [3M+H]+; (35) [M+3H]3+; (34) [2Cat+Cl]+; (33) [M+H-CHNO]+; (30) [M+H-C4H12OSi]+; (26) [2M-2H+3Na]+; (26) [M+H-C4H11N]+; (20) [M+H-H2-CO]+; (20) [M+H+CH3OH]+; (20) [M+H-C6H9NO5]+; (20) [Cat-H2O]+; (20) [M+H-C6H5N3O4]+; (20) [M+H-2CH4]+; (20) [M+H-C2H7N]+; (20) [M+H-C3H8O]+; (20) [Cat-CO]+; (20) [M+H-CHN]+; (20) [3M-H]-; (20) [M+H-C2H6O]+; (20) [4M-H]-; (20) [2M+H+CH3OH]+; (20) [M+H-CO-H2+H2O]+; (20) [M+H-3CH4]+; (20) [M+H-CO-H2]+; (20) [M+H-C4H8NPO5S]+; (20) [M+H-H2S]+; (20) [2M+NH4]+; (20) [M+H-CH4+H2O]+; (20) [M-H-H2O-HCO2H]-; (20) [M+H-HCl]+; (20) [5M-H]-; (20) [M+H-H2SO3]+; (20) [M+H-CH5N3]+; (20) [Cat-CH2O2]+; (20) [M+H-C3H8S]+; (20) [M+H-CH2+H2O]+; (20) [M+H-C5H13N]+; (20) [M+H-C4H7NO3]+; (20) [M+H-C4H10N]+; (20) [M+H-C5H12S]+; (20) [M+H-C7H7NO3S]+; (19) [3M-3H+2Na]-; (18) [M+H-H2-C3O]+; (18) [M+H-C9H9N3O2]+; (18) [M+H-CH3NH2]+; (18) [M-H-H2O-CO2]-; (18) [M+H-C4H9N]+; (17) [2M-4H+3Na]-; (17) [M+H-C6H14N2O]+; (17) [M+H-C13H12]+; (17) [M+H-C4H8]+; (17) [M+H-C7H7NO]+; (16) [M+H-CH3NO]+; (16) [M+H-C11H13N3O]+; (16) [M+H-C16H16O10]+; (16) [M+H-C5H5N3O3]+; (16) [M]+.; (16) [M+H-CH3N]+; (16) [M+H-C3H7NO2]+; (15) [M+H-C6H16N2]+; (15) [M+D]+; (15) [M+H-C6H10O5]+; (15) [M+H-C5H12N2]+; (15) [M+H-OH]+; (15) [M+Na+CH3OH]+; (15) [M+H-C2H7PO3S]+; (14) [M+H-C3H7N]+; (14) [M+H-C2H4]+; (14) [M+H-C9H10O5]+; (14) [M+H-C13H12O9]+; (13) [M+H-C14H12O10]+; (13) [M+H-C7H7NO2S]+; (13) [4M+Na]+; (13) [2M-3H+2Na]-; (13) [M+H-3H2O]+; (13) [M+H-CH5N]+; (12) [M+H-C12H15N7O4]+; (12) [M+H-C2H4NO2]+; (12) [M+H-CH2]+; (11) [M+H-C5H14N2]+; (11) [M+H-C5H10]+; (11) [M-2H+3Na]+; (11) [M-2H+K]-; (11) [2M-H+2Na]+; (10) [M+H-C14H14N7]+; (9) [2M-2H+K]-; (6) [M+H-(CH3)2NH]+; (6) [M+H-CH3]+.; (6) [M+H-C9H9NO]+; (6) [M+H-C7H13NO3]+; (5) [M+H-C17H25N3O4]+; (5) [M+H-C11H12N2O3]+; (5) [M+H-C13H16N3O4]+; (4) [M+H-C15H21N2O3]+; (3) [M+H-C12H12N2O3]+; (3) [M+H-C6H13NO2]+; (3) [Cat-H]+; (2) [M+H-HCO2H]+; (1) [M-H-HCl]-; (1) [M(35Cl)-H]-; (1) [M(37Cl)-H]-] (27323/2510) Thermo Finnigan Elite Orbitrap, IT/ion trap, ESI [(8919) direct flow injection (DFI)/MS3/P; (7197) DFI/MS4/P; (3808) DFI/MS3/N; (3160) DFI/MS2/P; (2790) DFI/MS4/N; (1449) DFI/MS2/N] [(16116) [?]+; (6598) [?]-; (1618) [M+H]+; (991) [M-H]-; (630) [M+H-H2O]+; (428) [M+Na]+; (262) [M-H-H2O]-; (98) [M-2H]2-; (86) [2M+H]+; (83) [2M-H]-; (71) [M+2H]2+; (70) [M-H+2Na]+; (55) [M+H-NH3]+; (45) [M-2H+3Na]+; (33) [M+H+K]2+; (25) [M+H+Na]2+; (23) [Cat]+; (21) [M+K]+; (11) [M+NH4]+; (9) [2M+Na]+; (8) [M+2Na-H]+; (7) [M+2Na]2+; (5) [M-H-NH3]-; (4) [M+H+H2O]+; (4) [M+Na-3H]2-; (3) [M-H+H2O]-; (3) [M-H+2K]+; (2) [M+Na-2H]-; (2) [Cat+H]2+; (2) [M+H-OH]+; (1) [M-2H+3K]+; (1) [M+H+NH4]2+; (1) [Cat-H]+; (1) [Cat]2+; (1) [Cat+2I]+; (1) [M+3H]3+; (1) [Cat-H2O]+; (1) [M+K-2H]-; (1) [Cat+I]2+; (1) [Cat]3+] (14881/713) Thermo Finnigan Velos Orbitrap, HCD, ESI [(14626) direct flow injection (DFI)/MS2/P; (255) DFI/MS2/N] [(8456) [M+H]+; (2969) [M+H-H2O]+; (998) [M+Na]+; (558) [M+H+K]2+; (393) [M+2H]2+; (272) [M+H+Na]2+; (267) [M+H-NH3]+; (241) [2M+H]+; (203) [M-H]-; (187) [M+2Na]2+; (103) [M+2Na-H]+; (57) [Cat]+; (48) [M+K]+; (29) [M-H+2Na]+; (28) [2M-H]-; (22) [M-H-H2O]-; (15) [2M+Na]+; (11) [M+3Na]3+; (10) [3M+H]+; (10) [M+2H+Na]3+; (2) [M+H+2Na]3+; (2) [M-2H]2-] (7020/3278) Thermo Finnigan LTQ, IT/ion trap, ESI [(3481) direct flow injection (DFI)/MS2/P; (2336) HPLC/MS2/P; (1198) DFI/MS2/N; (5) LC/MS2/P] [(2868) [M+H]+; (819) [M-H]-; (780) [M+2H]2+; (747) [M+Na]+; (623) [M+H-H2O]+; (238) [M+NH4]+; (223) [2M+H]+; (213) [2M-H]-; (135) [M+H-NH3]+; (84) [M-H-H2O]-; (46) [Cat]+; (34) [M+2H-H2O]2+; (30) [M+2H-NH3]2+; (29) [M+H+H2O]+; (28) [3M+H]+; (26) [M-H+H2O]-; (15) [M-2H]2-; (14) [M-H-NH3]-; (11) [M-H+2Na]+; (9) [M-H+NH3]-; (8) [Cat-2H]-; (7) [M+Na-H2O]+; (6) [M+K]+; (5) [2M+Na]+; (3) [3M-H]-; (2) [M-2H+3Na]+; (1) [M-H-C10H20]-; (1) [M-2H+K]-; (1) [M-H+2K]+; (1) [Cat+H]2+; (1) [2M-H+2NH4]+; (1) [Cat+H2O]+; (1) [M+H-C2H6O]+; (1) [M+H-2H2O]+; (1) [M-H-H2O-CO2]-; (1) [M-H-H2O-HCO2H]-; (1) [M+Li]+; (1) [M+NH4-H2O]+; (1) [2M-2H+Na]-; (1) [Cat-2H+H2O]-; (1) [Cat-H2O]+; (1) [M-H-H2O-C4H7CO2H]-; (1) [M+H-C3H8O]+] (5116/675) Thermo Finnigan Velos Orbitrap, IT/ion trap, ESI [(2199) direct flow injection (DFI)/MS3/P; (1889) DFI/MS4/P; (994) DFI/MS2/P; (16) DFI/MS3/N; (12) DFI/MS2/N; (6) DFI/MS4/N] [(4088) [?]+; (537) [M+H]+; (163) [M+H-H2O]+; (141) [M+Na]+; (35) [M+H+K]2+; (28) [M+H+Na]2+; (26) [M+2H]2+; (22) [?]-; (21) [M+2Na]2+; (17) [2M+H]+; (10) [2M+Na]+; (10) [M-H]-; (5) [M+2Na-H]+; (4) [M-H+2Na]+; (2) [M+2H+Na]3+; (2) [M+K]+; (1) [Cat]+; (1) [2M-H]-; (1) [M+3Na]3+; (1) [M+H+2Na]3+; (1) [M-H-H2O]-] (4910/2444) Thermo Finnigan Elite Orbitrap, IT-FT/ion trap with FTMS, ESI [(3402) direct flow injection (DFI)/MS2/P; (1508) DFI/MS2/N] [(1759) [M+H]+; (1029) [M-H]-; (638) [M+H-H2O]+; (472) [M+Na]+; (257) [M-H-H2O]-; (102) [M-2H]2-; (99) [M+H-NH3]+; (90) [2M+H]+; (90) [2M-H]-; (73) [M-H+2Na]+; (67) [M+2H]2+; (44) [M-2H+3Na]+; (31) [M+H+K]2+; (26) [M+H+Na]2+; (26) [Cat]+; (20) [M+K]+; (18) [M+NH4]+; (18) [M-H-NH3]-; (8) [M+2Na-H]+; (8) [M+2Na]2+; (7) [M+Na-3H]2-; (5) [2M+Na]+; (4) [M+H+H2O]+; (3) [M-H+2K]+; (2) [Cat+H]2+; (2) [M-H+H2O]-; (1) [M+H-OH]+; (1) [M+2H+Na]3+; (1) [M+K-2H]-; (1) [M+Na-2H]-; (1) [Cat-H]+; (1) [Cat+I]2+; (1) [Cat-H2O]+; (1) [Cat-2H]-; (1) [Cat]2+; (1) [M-2H+3K]+; (1) [Cat]3+; (1) [Cat+2I]+] (2803/396) Micromass quattro, QqQ, ESI [(2659) direct flow injection (DFI)/MS2/P; (144) DFI/MS2/N] [(2015) [M+H]+; (545) [M+H-H2O]+; (144) [M-H]-; (62) [M+H-NH3]+; (19) [M+H-2H2O]+; (11) [M+Na]+; (5) [M+K]+; (2) [Cat]+] (2019/447) Waters TQD, QqQ, in source ESI [(2013) HPLC/MS2/P; (6) HPLC/MS2/N] [(1996) [M+H]+; (10) [Cat]+; (6) [M-H]-; (5) [M+NH4]+; (2) [M+Na]+] (1039/867) Thermo Finnigan LCQ Deca, IT/ion trap, ESI [(968) HPLC/MS2/P; (17) HPLC/MS3/P; (15) direct flow injection (DFI)/MS2/P; (9) DFI/MS3/N; (9) DFI/MS2/N; (8) HPLC/MS4/P; (8) DFI/MS3/P; (3) DFI/MS4/P; (1) HPLC/MS3/N; (1) HPLC/MS2/N] [(911) [M+H]+; (38) [Cat]+; (8) [M-H]-; (5) [M+NH4]+; (4) [M(81Br)+H]+; (4) [M+H-NO2]+; (3) [M+Na]+; (3) [M-H-C3H5NO2]-; (2) [M+Li]+; (2) [Cat]2+; (2) [M(37Cl)+H]+; (2) [M+H-C3H8NO6P]+; (1) [(195Pt)(NH3)(35Cl)]+; (1) [194Pt(NH3)2(37Cl)OH+H]+, [196Pt(NH3)2(35Cl)OH+H]+; (1) [(195Pt)(NH3)2(OH)2+H]+; (1) [M+H-C6H5CH2NH2-CO]+; (1) [M+H-C2N2O(CH3)OH]+; (1) [M+H-NO2-C6H3(CH3)2OCH2]+; (1) [(195Pt)(NH3)NH2]+; (1) [M-2H+3Li-C15H31CO2H]+; (1) [M+H-C6H4BrSO2]+; (1) [M+H-C6H4(OC2H5)NH2]+; (1) [M+H-C7H5NO2]+; (1) [M-H-CO]-; (1) [M-H-C42H79NO2]-; (1) [M-2H+Li-C16H30O]-; (1) [M+H-C6H3(C2H5)2NH2]+; (1) [M+H-C6H3Cl2SO2]+; (1) [M+H-ClC6H4SH]+; (1) [M-H-C24H44O]-; (1) [195Pt(NH3)2(35Cl)2+NH4]+; (1) [194Pt(NH3)2(37Cl)]+, [196Pt(NH3)2(35Cl)]+; (1) [M(37Cl3)+H]+, [M(37Cl2, 81Br)+H]+, [M(37Cl, 81Br2)+H]+, [M(81Br3)+H]+; (1) [M+H-C6H4(OCH3)NH2]+; (1) [M+H-NO2-C6H5OCH2]+; (1) [M+H-H2O]+; (1) [M+H-C6H4(Cl)CN]+; (1) [M-H-C16H30O]-; (1) [M+H-C6H2(CH3)3SO2-C2H4]+; (1) [M(81Br2)+H]+; (1) [M+H+CH3OH]+; (1) [M-2H+Li]-; (1) [(194PtO)2(NH3)4+2H]2+; (1) [195Pt(NH3)2(35Cl)]+; (1) [(194Pt)(NH3)(37Cl)]+, [(196Pt)(NH3)(35Cl)]+; (1) [M-H-C6H9O5SO3H]-; (1) [M+H-C6H5CH2NH2]+; (1) [M(81Br)+H]+, [M(37Cl)+H]+; (1) [M+H-C6H2(CH3)3SO2]+; (1) [195Pt(NH3)2(35Cl)2+H]+; (1) [M-2H+3Na-C3H5NO2]+; (1) [(195Pt)(NH3)2(OH)2+H]2+.; (1) [M+H-C6H3Cl2SO2-C2H4]+; (1) [M-H-C6H12O6]-; (1) [M+H-ClC6H4SH-CO]+; (1) [M+H-C8H10]+; (1) [M(81Br,37C)l+H]+; (1) [M-2H+Li-C3H5NO2]-; (1) [195Pt(NH3)2(35Cl)OH+H]+; (1) [M+Li-C3H5NO2]+; (1) [M-2H+3Li]+; (1) [M+H-C6H4BrSO2-C2H4]+; (1) [M-2H+3Na]+; (1) [M+H-(CH3)2C6H3NH2]+; (1) [(195Pt)(NH3)2OH]+; (1) [M+Li-H3PO4]+; (1) [M+H-NO2-C6H4(CH3)OCH2]+] (992/660) Thermo Finnigan Velos Orbitrap, IT-FT/ion trap with FTMS, ESI [(980) direct flow injection (DFI)/MS2/P; (12) DFI/MS2/N] [(533) [M+H]+; (165) [M+H-H2O]+; (143) [M+Na]+; (35) [M+H+K]2+; (23) [M+H+Na]2+; (21) [M+2Na]2+; (15) [M+2H]2+; (14) [M+H-NH3]+; (10) [M-H]-; (8) [2M+H]+; (5) [M+2Na-H]+; (5) [M-H+2Na]+; (4) [2M+Na]+; (3) [Cat]+; (2) [M+K]+; (1) [2M-H]-; (1) [M+H+2Na]3+; (1) [M-2H+3Na]+; (1) [M+2H+Na]3+; (1) [M+3Na]3+; (1) [M-H-H2O]-] (385/178) Bruker Esquire LC-MS, IT/ion trap, ESI [(127) direct flow injection (DFI)/MS2/P; (97) DFI/MS3/P; (51) DFI/MS2/N; (38) /MS2/P; (21) DFI/MS3/N; (19) DFI/MS4/P; (13) HPLC/MS2/N; (10) /MS2/N; (5) /MS3/P; (2) /MS4/P; (1) HPLC/MS2/P; (1) /MS3/N] [(145) [M+H]+; (62) [M-H]-; (10) [M+H-H2O]+; (8) [Cat]+; (7) [M+Na]+; (6) [M+HCO2]-; (5) [M+H-CO]+; (4) [M+H-NH3]+; (3) [Cat-C6H10O5]+; (3) [M+H-NO2]+; (3) [M+H-C3H7N]+; (3) [Cat-2H+H2O]-; (3) [M+H-(CH3)2NH]+; (3) [M-H-C5H7O6P]-; (2) [M-H-C6H10O5]-; (2) [M+H-2H2O]+; (2) [M+H-C5H11N]+; (2) [M+H-H2S]+; (2) [M+H-C5H7PO6]+; (2) [M+H-C3H6O4]+; (2) [M+H-C8H14O3]+; (2) [M+H-C6H10O5]+; (2) [M-H-CO2]-; (2) [M+H-C2H3N3]+; (2) [M+H-C4H6]+; (2) [M-H+2Na]+; (2) [Cat-C12H20O10]+; (2) [M+H-N2]+; (2) [M+H-C3H4O2]+; (2) [Cat-C6H10O4]+; (2) [Cat-2H]-; (1) [M+H-NO2-CHO]+; (1) [M-H+2Na-H2S]+; (1) [M+HCO2-208]-; (1) [M+H-2(H2O)]+; (1) [M+H-C8H16NO2]+; (1) [M+H-C5H7PO6-NH3]+; (1) [M-H-C5H7O5PS]-; (1) [M+H-CH4]+; (1) [M+H-C3H5NO-CH2O]+; (1) [M+H-C4H7N3]+; (1) [M-H-C7H9NO]-; (1) [M+H-CH3N]+; (1) [M+H-C8H5N3]+; (1) [M+H-CHNO]+; (1) [M(81Br)+H]+, [M(37Cl)+H]+; (1) [M+H-(CH3)2NH-C3H6]+; (1) [M+Na-C4H6O4]+; (1) [M+H-C7H11O3]+; (1) [M+H-Cl]+.; (1) [M-H-HCl]-; (1) [M-H+2H2O]-; (1) [M-H-HF]-; (1) [M+H-C2H5N]+; (1) [M-H-H3PO4]-; (1) [M+H-C4H11N]+; (1) [Cat-C12H20O9]+; (1) [M+H-CH2O2]+; (1) [M+H-CH3NH2]+; (1) [M+H-C5H7O6P-C6H7N]+; (1) [M-H-C7H5NO]-; (1) [M+H-HCO2H]+; (1) [M+H-C7H6O3]+; (1) [M+H-C4H4O2]+; (1) [M+H-C7H7N]+; (1) [M+H-C2H5N-HF]+; (1) [M+H-C3H7N-H2O]+; (1) [M+H-C6H9N3O2]+; (1) [M+H-C3H6O2-C6H9NO3]+; (1) [M-H-C5H7PO6]-; (1) [M+H-C5H7O6P]+; (1) [M+Na-C7H12O]+; (1) [M+H-C7H7N-CH3N]+; (1) [M+H-C12HH8NS]+; (1) [M+H-C3H6O2]+; (1) [M+HCO2-320]-; (1) [M(81Br)-H]-, [M(37Cl)-H]-; (1) [M+H-C2H4-H2O]+; (1) [M+H-C4H6-CO]+; (1) [M+H-C3H6O]+; (1) [M+K-C7H12O]+; (1) [M+H-C4H8O4]+; (1) [M+Na-H2S]+; (1) [M+H-C2H4]+; (1) [M+H-HN(CH3)2]+; (1) [M+Na-C25H36O4]+; (1) [M+H-HCl]+; (1) [M+H-107]+; (1) [M+Na-H2O]+; (1) [M+H-C3H7O5P]+; (1) [M]+.; (1) [M+H-158-58]+; (1) [M+H-158]+; (1) [M+H-C2H2O]+; (1) [M-H-C3H6O2]-; (1) [M+H-C7H6N2O]+; (1) [M+H-C6H5CO2H]+; (1) [M+H-CO-CONH]+; (1) [M-H-CONH]-; (1) [M-H-C6H6N8O]-; (1) [M-H-CH2O]-; (1) [M+H-144]+; (1) [M+H-C2H3N3-C3H6]+; (1) [M+H-(CH3)2NCOH]+; (1) [M+H-H2O-C6H13N]+; (1) [M+H-C6H5CO2H-CH3OH]+; (1) [M+H-OH]+; (1) [M+H-C8H10O2]+; (1) [M+H-C3H5NO]+; (1) [M+H-C6H4]+; (1) [M+H-C7H5NO]+; (1) [M+K]+; (1) [M+H-C10H8FN3]+; (1) [M+H-H2O-H3PO4]+; (1) [M-H-C2H4O]-; (1) [M+H-CH3OH]+; (1) [M+H-H2O-CO]+] (339/278) ABI 4000 QTRAP, QqIT, ESI [(271) LC/MS2/N; (68) LC/MS2/P] [(240) [M-H]-; (66) [M+H]+; (31) [M+Cl]-; (2) [M+NH4]+] (241/55) Varian Saturn 2000, IT/ion trap, CI (MeOH) [(241) direct probe/MS2/P] [(182) [M+H]+; (37) [M+H-H2O]+; (9) [M+H-NH3]+; (4) [M+H-HCO2H]+; (4) [M+H-(CH3)2NH]+; (3) [M+H-CH3CO2H]+; (2) [M+H-C3H6]+] (164/164) Thermo Finnigan LCQ Deca, IT/ion trap, APCI [(164) HPLC/MS2/P] [(163) [M+H]+; (1) [Cat]+] (124/68) Finnigan MAT TSQ 7000, QqQ, ESI [(39) direct flow injection (DFI)/MS2/P; (37) HPLC/MS2/P; (28) DFI/MS2/N; (19) HPLC/MS2/N; (1) /MS2/N] [(40) [M+H]+; (31) [M-H]-; (21) [M+Li]+; (2) [M+Cl]-; (2) [M-H-C16H30O-H2O]-; (2) [M+Li-(CH3)3N]+; (2) [M-H-CH4O]-; (2) [M+Na]+; (2) [M-2H+Li]-; (2) [M+Li-C5H14NO4P]+; (2) [M+H-C5H14NO4P]+; (1) [M-H-HCHO]-; (1) [M-H-H2]-; (1) [M+CH3CO2]-; (1) [M+Li-C24H44O-H2O]+; (1) [M-H-CH2O-CH2NH]-; (1) [M+H-C24H44O-2H2O]+; (1) [M-H-CH2O]-; (1) [M-H-C3H5NO2]-; (1) [M-2H+Na]-; (1) [M+H-C24H44O-H2O]+; (1) [M-H-C16H32O]-; (1) [M+Li-C24H44O]+; (1) [M-2H+3Li]+; (1) [M+Li-H2O]+; (1) [M-2H+3Na]+; (1) [M-H-H2O]-] (107/92) , , ESI [(74) LC/MS2/N; (32) LC/MS2/P; (1) HPLC/MS2/N] [(64) [M-H]-; (19) [M+H]+; (12) [M+NH4]+; (11) [M+Cl]-; (1) [M+H -H2O]+] (67/34) PE Sciex API 300, QqQ, ESI [(37) /MS2/P; (22) HPLC/MS2/P; (8) direct flow injection (DFI)/MS2/P] [(59) [M+H]+; (3) [Cat]+; (1) [M(80Se)+H]+; (1) [2M+Na]+; (1) [M(78Se)+H]+; (1) [M(76Se)+H]+; (1) [M(77Se)+H]+] (63/46) Finnigan LCQ, IT/ion trap, ESI [(31) HPLC/MS2/P; (16) direct flow injection (DFI)/MS2/P; (7) /MS2/P; (6) DFI/MS3/P; (2) DFI/MS4/P; (1) HPLC/MS2/N] [(44) [M+H]+; (6) [Cat]+; (1) [M+H-C10H17N3O6S]+; (1) [Cat-H]+; (1) [M+H-C2H4]+; (1) [M+H-H2O]+; (1) [M+H-CH3OH]+; (1) [M+H-CH3OH+H2O]+; (1) [Cat]+.; (1) [M+H-C3H7NO2S]+; (1) [M+Na]+; (1) [M+H-CD3OH]+; (1) [M+H-2(C2H4)]+; (1) [M+H-2H2O]+; (1) [M-H]-] (61/61) Micromass, QqQ, ESI [(59) direct flow injection (DFI)/MS2/P; (2) DFI/MS2/N] [(55) [M+H]+; (4) [M+NH4]+; (2) [M-H]-] (49/25) Finnigan MAT TSQ 700, QqQ, ESI [(36) /MS2/N; (5) CE/MS2/P; (3) HPLC/MS2/P; (2) /MS2/P; (2) direct flow injection (DFI)/MS2/N; (1) DFI/MS2/P] [(34) [M-H]-; (5) [M+H]+; (3) [M(81Br)-H]-; (3) [Cat]+; (1) [M+Na]+; (1) [M+Cl]-; (1) [Cat]2+; (1) [Cat-H]+] (48/43) Varian Saturn 2000, IT/ion trap, EI [(48) GC/MS2/P] [(12) [M]+.; (4) [M+H-HCl]+; (3) [M+H-C2Cl4]+; (3) [M+H-CH4]+; (2) [M(356)+H-HCl]+; (2) [M-CCl3]+; (2) [M-C4H4O4S]+; (2) [M+H-CH2Cl2O]+; (2) [M-C5H5Cl]+; (1) [M+H-C3H6O2]+; (1) [M+H-C4H6O2]+; (1) [M-Cl]+; (1) [M-H]+; (1) [M+H-CH3N]+; (1) [M+H-C3H7]+; (1) [M-73]+; (1) [M+H-C3H10OSi]+; (1) [M-Br]+; (1) [M+H-HSCH2CONHCH3]+; (1) [M+H-HCCl3]+; (1) [M-Cl2H]+; (1) [M+H-C2H7PO3S]+; (1) [M(37Cl)]+.; (1) [M+H-(CH3)2O2PS2H]+; (1) [M+H]+] (46/39) Micromass Quattro LC, QqQ, ESI [(19) HPLC/MS2/P; (8) /MS2/N; (8) direct flow injection (DFI)/MS2/N; (7) DFI/MS2/P; (4) /MS2/P] [(27) [M+H]+; (11) [M-H]-; (4) [M+CH3CO2]-; (3) [M+Na]+; (1) [M(81Br)-H]-] (45/43) Finnigan MAT LCQ, IT/ion trap, ESI [(20) HPLC/MS2/P; (14) direct flow injection (DFI)/MS2/N; (9) /MS2/P; (2) /MS2/N] [(29) [M+H]+; (15) [M-H]-; (1) [M-H-CH3]-.] (43/33) Micromass Quattro, QqQ, ESI [(20) HPLC/MS2/N; (19) HPLC/MS2/P; (4) /MS2/P] [(18) [M-H]-; (10) [M+NH4]+; (9) [M+H]+; (2) [Cat(37Cl)]+; (2) [M-2H]2-; (2) [Cat]+] (38/34) PE Sciex API 365, QqQ, ESI [(19) HPLC/MS2/P; (16) /MS2/N; (2) /MS2/P; (1) cleanup device/MS2/N] [(20) [M+H]+; (17) [M-H]-; (1) [M+H-H2O]+] (35/34) PE Sciex API 3000, QqQ, ESI [(15) /MS2/P; (12) HPLC/MS2/P; (4) /MS2/N; (4) HPLC/MS2/N] [(24) [M+H]+; (8) [M-H]-; (2) [M+NH4]+; (1) [M+2H]2+] (35/34) Micromass Quattro II, QqQ, ESI [(17) HPLC/MS2/P; (9) HPLC/MS2/N; (7) /MS2/P; (1) direct flow injection (DFI) of 100 pg/mcl solution/MS2/P; (1) DFI of 10 ng/mcl solution/MS2/P] [(26) [M+H]+; (9) [M-H]-] (34/8) Thermo Finnigan LCQ DUO, IT/ion trap, ESI [(18) /MS2/P; (16) /MS2/N] [(3) [3M+Na]+; (3) [2M+K]+; (3) [2M+Na]+; (2) [2M+ClO3]-; (2) [M+NO3]-; (2) [4M+NO3]-; (2) [2An+3NH4]+; (2) [3M+K]+; (1) [M+KSO4]-; (1) [M+ClO3]-; (1) [5M+NO3]-; (1) [4M+Na]+; (1) [2M+ClO4]-; (1) [4An+5NH4]+; (1) [2M+KSO4]-; (1) [3M+ClO4]-; (1) [4An+3NH4]-; (1) [2An+NH4]-; (1) [5M+Na]+; (1) [4M+K]+; (1) [3M+ClO3]-; (1) [3An+4NH4]+; (1) [M+ClO4]-] (31/30) Finnigan TSQ 7000, QqQ, APCI [(21) HPLC/MS2/N; (6) /MS2/N; (4) HPLC/MS2/P] [(27) [M-H]-; (4) [M+H]+] (27/23) PE Sciex API 3000, QqQ, APCI [(23) /MS2/N; (4) /MS2/P] [(23) [M-H]-; (4) [M+H]+] (23/17) ThermoQuest LCQ, IT/ion trap, APCI [(13) /MS2/P; (10) HPLC/MS2/P] [(22) [M+H]+; (1) [Cat]+] (19/14) Thermo Finnigan LCQ, IT/ion trap, ESI [(10) /MS2/P; (4) direct flow injection (DFI)/MS2/N; (3) DFI/MS3/N; (1) /MS4/P; (1) /MS3/P] [(10) [M+H]+; (4) [M-H]-; (2) [M-H-H2O]-; (1) [M+H-NH2OH]+; (1) [M-H-CO2]-; (1) [M+H-NH2OH-C6H10N2O2]+] (19/18) PE Sciex API III Plus, QqQ, ESI [(7) CE/MS2/P; (5) HPLC/MS2/P; (4) /MS2/P; (3) direct flow injection (DFI)/MS2/N] [(8) [M+H]+; (4) [M+H-C6H5NO2S]+; (3) [M-H]-; (2) [M+Na]+; (1) [M+H-C6H5N(SO2)]+; (1) [M+2H]2+] (19/19) Applied Biosystems API 2000, QqQ, ESI [(17) direct flow injection (DFI)/MS2/P; (2) /MS2/P] [(19) [M+H]+] (19/17) PE Sciex API III Plus, QqQ, APCI [(8) HPLC/MS2/P; (3) /MS2/N; (3) HPLC/MS2/N; (3) /MS2/P; (2) direct flow injection (DFI)/MS2/N] [(10) [M+H]+; (4) [M-H]-; (3) [M-H-CH2O]-; (1) [M+H-H2O]+; (1) [M(13C7)-H]-] (18/14) Micromass VG Quattro II, QqQ, ESI [(7) direct flow injection (DFI)/MS2/P; (6) /MS2/N; (5) HPLC/MS2/P] [(9) [M+H]+; (6) [M-H]-; (2) [2M+Na]+; (1) [M(37Cl)+H]+] (17/8) Thermo Finnigan LCQ Deca XP, IT/ion trap, ESI [(6) /MS2/N; (6) /MS2/P; (3) HPLC/MS3/P; (2) HPLC/MS2/P] [(6) [M+Na]+; (6) [M-H]-; (2) [M+H]+; (1) [M+H-C3H6]+; (1) [M+H-C3H7NH2-H2O]+; (1) [M+H-(CH3)2CHNH2]+] (17/17) PE Sciex API 2000, QqQ, ESI [(8) HPLC/MS2/N; (7) HPLC/MS2/P; (2) /MS2/P] [(9) [M+H]+; (8) [M-H]-] (17/17) Finnigan TSQ 7000, QqQ, ESI [(10) /MS2/N; (7) HPLC/MS2/P] [(10) [M-H]-; (7) [M+H]+] (17/7) Applied Biosystems/MDS Sciex Q TRAP, QqLIT, ESI [(9) /MS2/P; (4) HPLC/MS2/P; (3) direct flow injection (DFI)/MS2/N; (1) DFI/MS2/P] [(9) [M+H]+; (4) [M+H-C14H25NO3]+; (3) [M-H]-; (1) [M+H-C13H25NO2]+] (17/10) Micromass Quattro Micro, QqQ, ESI/APCI [(17) HPLC/MS2/P] [(17) [M+H]+] (15/6) Sciex API 365, QqQ, ESI [(13) /MS2/P; (2) HPLC/MS2/N] [(13) [M+H]+; (2) [M-H]-] (15/15) PE Sciex API 365, QqQ, APCI [(8) HPLC/MS2/P; (7) /MS2/N] [(8) [M+H]+; (5) [M-H]-; (2) [M-H-CH2O]-] (14/7) VG 70-SEQ, EBqQ/electric and magnetic sectors with quadrupole, LSIMS [(14) FAB/LSIMS probe/MS2/P] [(12) [Cat]+; (2) [M+H]+] (14/14) Thermo Finnigan LCQ Deca, IT/ion trap, ESI or APCI [(14) HPLC/MS2/P] [(14) [M+H]+] (13/4) Jeol SX-102, BE/magnetic and electric sectors, FAB [(9) FAB/LSIMS probe/MS2/P; (4) FAB/LSIMS probe/MS2/N] [(4) [M+Li]+; (4) [M-H]-; (3) [M+Ba-H]+; (2) [M-H+2Li]+] (13/13) Thermo Finnigan LCQ, IT/ion trap, APCI [(9) HPLC/MS2/P; (4) direct flow injection (DFI)/MS2/P] [(13) [M+H]+] (12/10) Waters/Micromass Q-TOF Ultima, Q-TOF, ESI [(12) HPLC/MS2/P] [(10) [M+H]+; (2) [M+H-H2O]+] (12/6) Micromass AutoSpec 6F, EBEqEBE/four electric and two magnetic sectors with quadrupole, CI [(12) /MS2/P] [(12) [M+H]+] (11/11) Finnigan MAT LCQ Deca, IT/ion trap, ESI [(11) HPLC/MS2/P] [(11) [M+H]+] (11/4) Finnigan MAT LCQ, IT/ion trap, ESI or APCI [(7) HPLC/MS2/P; (4) HPLC/MS2/N] [(7) [M+H]+; (4) [M-H]-] (10/6) Micromass Autospec M, EBE/two electric and magnetic sectors, LSIMS [(9) FAB/LSIMS probe/MS2/P; (1) /MS2/P] [(6) [M+H]+; (2) [M+H-HCO2H]+; (1) [M+H-COOH]+; (1) [M+H-45]+] (10/10) Micromass Quattro Ultima, QqQ, ESI [(5) /MS2/P; (2) HPLC/MS2/P; (2) direct flow injection (DFI)/MS2/P; (1) /MS2/N] [(9) [M+H]+; (1) [M-H]-] (10/2) Micromass Q-TOF 2, Q-TOF, APCI [(10) /MS2/P] [(10) [M+H]+] (10/7) Bruker Esquire 3000, IT/ion trap, ESI [(3) HPLC/MS2/P; (3) /MS2/N; (2) /MS3/P; (2) /MS2/P] [(5) [M+H]+; (2) [M+HCO2]-; (1) [M+H-C10H11NO]+; (1) [M+H-C6H2(OCH3)3OCOH]+; (1) [M-H]-] (9/3) Sciex API 2000, QqQ, ESI [(9) /MS2/P] [(9) [M+H]+] (9/9) Finnigan MAT TSQ 7000, QqQ, APCI [(6) HPLC/MS2/P; (3) /MS2/P] [(9) [M+H]+] (9/9) ThermoQuest Finnigan MAT LCQ, IT/ion trap, ESI [(9) direct flow injection (DFI)/MS2/P] [(9) [M+H]+] (9/9) Bruker Esquire 3000 Plus, IT/ion trap, ESI [(4) HPLC/MS2/N; (2) /MS2/P; (2) direct flow injection (DFI)/MS2/P; (1) HPLC/MS2/P] [(5) [M+H]+; (4) [M-H]-] (9/9) PE Sciex API 365, IT/ion trap, APCI or ESI [(9) HPLC/MS2/N] [(9) [M-H]-] (8/5) Thermo Finnigan TSQ 7000, QqQ, ESI [(8) HPLC/MS2/P] [(6) [M+H]+; (2) [Cat]+] (8/8) home-made, QqQ, CI (charge transfer, CS2+.) [(8) ionized gas flow/MS2/P] [(8) [M]+.] (8/8) Varian Saturn 2000, IT/ion trap, CI [(8) GC/MS2/P] [(6) [M+H]+; (1) [M+H-HCCl3]+; (1) [M+H-C4H4N2]+] (8/4) Micromass Q-TOF micro, Q-TOF, ESI [(4) direct flow injection (DFI)/MS2/P; (4) DFI/MS3/P] [(4) [M+H]+; (2) [M+H-C10H6(OH)N]+; (1) [M+H-C6H5NH2]+.; (1) [M+H-OH]+.] (8/1) Agilent LC/MSD Trap SL, IT/ion trap, ESI [(8) HPLC/MS2/P] [(8) [M+H]+] (8/8) Finnigan TSQ, QqQ, APCI [(5) HPLC/MS2/P; (3) HPLC/MS2/N] [(5) [M+H]+; (3) [M-H]-] (8/8) Finnigan GCQ, IT/ion trap, CI [(4) GC/MS2/N; (4) GC/MS2/P] [(4) [M+H]+; (1) [M-CH2SCN]-; (1) [M-HCl]-.; (1) [M(37Cl)]-.; (1) [M-SCCl2F]-] (7/7) Finnigan MAT LCQ, IT/ion trap, APCI [(4) HPLC/MS2/N; (2) /MS2/P; (1) direct flow injection (DFI)/MS2/P] [(4) [M-H]-; (3) [M+H]+] (7/6) Finnigan MAT TSQ 700, QqQ, APCI [(5) HPLC/MS2/P; (1) HPLC/MS2/N; (1) HPLC/MS3/N] [(5) [M+H]+; (1) [M-H]-; (1) [M-H-C5H5O(OH)3CH2O]-] (7/6) Agilent 1100 Series LC/MSD, IT/ion trap, ESI [(7) HPLC/MS2/P] [(7) [M+H]+] (7/5) Finnigan TCQ 7000, QqQ, APCI [(7) HPLC/MS2/P] [(7) [M+H]+] (7/1) home-made, prototype Extrel FTMS 2001, FT-ICR/Fourier transform ion cyclotron resonance, EI [(7) /MS2/P] [(7) [M]+.] (7/6) ABI API 3000, , ESI [(5) LC/MS2/P; (2) LC/MS2/N] [(3) [M+NH4]+; (2) [M+H]+; (1) [M-H]-; (1) [M-CH3]-] (7/7) , , SIMS or FAB [(7) FAB/LSIMS probe/MS2/P] [(6) [M+H]+; (1) [Cat]+] (6/6) Finnigan LCQ, IT/ion trap, APCI [(4) HPLC/MS2/N; (2) HPLC/MS2/P] [(4) [M-H]-; (2) [M+H]+] (6/5) Thermo Finnigan LCQ Deca XP Plus, IT/ion trap, ESI [(5) HPLC/MS2/N; (1) HPLC/MS3/N] [(5) [M-H]-; (1) [M-H-C6H10O5]-] (6/6) Finnigan LCQ DUO, IT/ion trap, ESI [(5) /MS2/P; (1) HPLC/MS2/P] [(2) [M-H+Co]+; (2) [M-H+Ni]+; (1) [M-2H+Na+Co]+; (1) [M+H]+] (6/3) , IT/ion trap, ESI [(1) /MS4/P; (1) /MS3/P; (1) HPLC/MS2/P; (1) HPLC/MS2/N; (1) /MS5/P; (1) /MS2/P] [(1) [M+H-HF]+; (1) [M-H]-; (1) [M+H-HF-CO]+; (1) [M+H-HF-CO-C2H4]+; (1) [M+H]+; (1) [M+Na]+] (6/1) Agilent LC/MSD Trap SL or XCT, IT/ion trap, [(2) HPLC/MS4/P; (2) HPLC/MS5/P; (1) HPLC/MS2/P; (1) HPLC/MS3/P] [(1) [M+H-H2O-C8H8]+; (1) [M+H-H2O-NH3-C8H8]+; (1) [M+H]+; (1) [M+H-H2O-NH3]+; (1) [M+H-H2O]+; (1) [M+H-H2O-NH3-C8H8-CO]+] (6/6) Micromass Quattro, QqQ, LSIMS [(6) FAB/LSIMS probe/MS2/P] [(5) [Cat]+; (1) [M+H]+] (6/3) Applied Biosystems/MDS Sciex API 365, QqQ, ESI [(6) direct flow injection (DFI)/MS2/P] [(6) [M+H]+] (5/3) Thermo Finnigan MAT LCQ Deca, IT/ion trap, ESI [(3) direct flow injection (DFI)/MS2/N; (2) DFI/MS3/N] [(3) [M+CH3CO2]-; (2) [M-H-CH2O]-] (5/5) VG Analytical ZAB-2FQ, BEqQ/magnetic and electric sectors with quadrupole, FAB [(5) FAB/LSIMS probe/MS2/P] [(5) [M+H]+] (5/5) Thermo LCQ Advantage, IT/ion trap, [(5) direct flow injection (DFI) or HPLC/MS2/N] [(5) [M-H]-] (5/5) , QqQ, ESI [(4) /MS2/N; (1) /MS2/P] [(4) [M-H]-; (1) [M+H]+] (5/5) Micromass Q-TOF, Q-TOF, ESI [(5) HPLC/MS2/P] [(5) [M+H]+] (5/5) Fisons Autospec Q, EBEQ, EI [(5) /MS2/P] [(5) [M]+.] (5/5) Finnigan MAT GCQ, IT/ion trap, EI [(5) GC/MS2/P] [(3) [M]+.; (2) [M-C4H9]+] (5/5) home-made, prototype PE Sciex API 365, Q-TOF, ESI [(4) direct flow injection (DFI)/MS2/P; (1) HPLC/MS2/P] [(5) [M+H]+] (4/4) ThermoQuest GCQ, IT/ion trap, EI [(4) GC/MS2/P] [(4) [M]+.] (4/4) PE Sciex API 3000, , ESI [(4) HPLC/MS2/P] [(4) [Cat]+] (4/2) Micromass Global Ultima, Q-TOF, ESI [(2) /MS2/N; (2) /MS2/P] [(2) [M+Na]+; (2) [M-H]-] (4/2) Finnigan MAT TSQ 45, QqQ, CI (CH4) [(4) GC/MS2/P] [(4) [M+H]+] (4/3) Applied Biosystems API QSTAR Pulsar I, Q-TOF, ESI [(3) HPLC/MS2/N; (1) HPLC/MS2/P] [(3) [M-H]-; (1) [M+Na]+] (4/4) Finnigan TSQ, QqQ, ESI [(2) direct flow injection (DFI)/MS2/N; (2) HPLC/MS2/P] [(2) [M+H]+; (2) [M-H]-] (4/1) Bruker BioApex II 47e, FT-ICR/FTMS, ESI [(2) direct flow injection (DFI)/MS2/P; (2) DFI/MS3/P] [(1) [M+H]+; (1) [M+H-H2O]+; (1) [M+Na]+; (1) [M+Na-H2O]+] (4/3) Thermo Finnigan, IT/ion trap, ESI [(3) HPLC, standard/MS2/P; (1) HPLC, recovery sample/MS2/P] [(4) [M+H]+] (4/4) Fisons VG Quattro II, QqQ, APCI [(4) HPLC/MS2/P] [(4) [M+H]+] (4/4) Finnigan LCQ Deca, IT/ion trap, ESI [(4) HPLC/MS2/P] [(4) [M+H]+] (4/4) Fisons VG Quattro II, QqQ, ESI [(4) HPLC/MS2/P] [(4) [M+H]+] (4/4) Applied Biosystems Sciex API 3000, QqQ, ESI [(4) HPLC/MS2/P] [(4) [M+H]+] (4/2) Sciex API III, QqQ, ESI [(4) direct flow injection (DFI)/MS2/N] [(2) [M(37Cl)-H]-; (2) [M(35Cl)-H]-] (4/4) JEOL AccuTOF-DART, API, In-source CID [(4) /MS2/P] [(4) [M+H]+] (4/1) Micromass Q-TOF2, Q-TOF, ESI [(4) HPLC/MS2/P] [(4) [M+H]+] (4/2) Finnigan TSQ 700 or Micromass Quattro LC, QqQ, ESI [(4) HPLC/MS2/P] [(2) [Cat]+; (2) [Cat(37Cl)]+] (4/4) Agilent 1100 Series LC/MSD Trap XCT, IT/ion trap, ESI [(4) HPLC/MS2/P] [(4) [M+H]+] (3/1) Varian Saturn 3, IT/ion trap, EI [(3) GC/MS2/P] [(3) [M]+.] (3/1) Finnigan LCQ, IT/ion trap, [(3) /MS2/P] [(3) [M+2H]2+] (3/2) Applied Biosystems PE Sciex API 3000, QqQ, ESI [(2) LC/MS2/N; (1) LC/MS2/P] [(2) [M-H]-; (1) [M+H]+] (3/3) Applied Biosystems/MDS Sciex API 3000, QqQ, ESI [(3) /MS2/P] [(3) [M+H]+] (3/3) ThermoQuest Finnigan LCQ, IT/ion trap, ESI [(3) HPLC/MS2/P] [(3) [M+H]+] (3/1) Varian Saturn 2200, IT/ion trap, EI [(1) GC/MS4/P; (1) GC/MS2/P; (1) GC/MS3/P] [(1) [M-C3H7-C2H4]+; (1) [M]+.; (1) [M-C3H7]+] (3/1) home-made, prototype Extrel FTMS 2001, FT-ICR/Fourier transform ion cyclotron resonance, CI [(3) /MS2/P] [(3) [M+H]+] (3/1) Agilent 1100 Series LC/MSD Trap SL, IT/ion trap, APPI [(1) HPLC/MS2/P; (1) HPLC/MS4/P; (1) HPLC/MS3/P] [(1) [M+H]+; (1) [M+H-H2O]+; (1) [M+H-2H2O]+] (3/1) Varian 4D, IT/ion trap, EI [(3) GC/MS2/P] [(3) [M]+.] (2/2) Bruker Apex III, FT-ICR/Fourier transform ion cyclotron resonance, ESI [(2) direct flow injection (DFI)/MS2/P] [(2) [M+H]+] (2/2) Applied Biosystems Sciex API 2000, QqQ, ESI [(2) HPLC/MS2/P] [(2) [M+H]+] (2/2) ThermoQuest Finnigan LCQ Deca, IT/ion trap, ESI [(2) IC/MS2/P] [(2) [M+H]+] (2/2) Thermo Finnigan Polaris Q, IT/ion trap, EI [(2) GC/MS2/P] [(2) [M-CH3]+] (2/2) , , APCI [(2) HPLC/MS2/N] [(2) [M-H]-] (2/2) ThermoQuest TSQ 7000, QqQ, APCI [(2) HPLC/MS2/N] [(2) [M-H]-] (2/2) home-made, QqQ, PI [(2) /MS2/P] [(2) [M]+.] (2/2) PE Biosystems Sciex API 365, QqQ, ESI [(2) /MS2/P] [(2) [M+H]+] (2/2) Finnigan GCQ, IT/ion trap, EI [(2) GC/MS2/P] [(2) [M]+.] (2/2) Sciex API III Plus, QqQ, ESI [(1) /MS2/N; (1) /MS2/P] [(1) [Cat-H]+; (1) [M-H]-] (2/2) Micromass VG Quattro II, QqQ, APCI [(2) /MS2/P] [(2) [M+H]+] (2/2) Applied Biosystems PE Sciex API III Plus, QqQ, ESI [(2) HPLC/MS2/P] [(2) [M+H]+] (2/2) MDS Sciex API 3000, QqQ, APCI [(2) HPLC/MS2/P] [(2) [M+H]+] (2/2) , Q-TOF, ESI [(2) /MS2/P] [(2) [M+H]+] (2/2) Applied Biosystems API QSTAR Pulsar, Q-TOF, ESI [(2) HPLC/MS2/P] [(2) [M+H]+] (2/2) Aplied Biosystems/MDS Sciex API 3000, QqQ, APCI [(2) HPLC/MS2/P] [(2) [M+H]+] (2/2) PE API 2000, QqQ, ESI [(2) HPLC/MS2/P] [(1) [M(81Br)+H]+; (1) [M+H]+] (2/2) PE Sciex QSTAR Pulsar, Q-TOF, ESI [(2) HPLC/MS2/N] [(2) [M-H]-] (2/2) MDS Sciex API 3000, QqQ, ESI [(2) direct flow injection (DFI)/MS2/P] [(2) [M+H]+] (2/2) Micromass Quattro Micro, QqQ, APCI [(2) HPLC/MS2/P] [(2) [M+Na]+] (2/2) Bruker Esquire 3000, IT/ion trap, APCI [(2) /MS2/P] [(2) [M+H]+] (2/2) Finnigan TSQ 700, QqQ, ESI [(2) HPLC/MS2/P] [(2) [M+H]+] (2/2) Sciex API III Plus, QqQ, APCI [(2) /MS2/P] [(2) [M+H]+] (2/1) Agilent LC/MSD Trap, IT/ion trap, [(2) HPLC/MS2/P] [(2) [M+H]+] (2/2) Bruker Esquire 3000 Plus, IT/ion trap, APCI [(2) HPLC/MS2/P] [(1) [M+H]+; (1) [M+H+CH3CN]+] (2/1) Thermoelectron LCQ Advantage, IT/ion trap, ESI [(1) HPLC/MS2/P; (1) HPLC/MS2/N] [(1) [M+H-2H2O]+; (1) [M-H]-] (1/1) Finnigan MAT LCQ DECA, IT/ion trap, ESI [(1) /MS2/P] [(1) [M+H]+] (1/1) , , [(1) //] [(1) ] (1/1) Jeol SX 102, BE/magnetic and electric sectors, FAB [(1) FAB/LSIMS probe/MS2/P] [(1) [Cat+HCl]+] (1/1) Applied Biosystems/MDS Sciex API 4000, QqQ, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Thermo Finnigan LCQ Deca, IT/ion trap, [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) ThermoQuest TSQ, QqQ, ESI [(1) /MS2/P] [(1) [M+H]+] (1/1) PE Sciex API 300, QqQ, APCI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Agilent, IT/ion trap, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Thermo Finnigan MAT LCQ, IT/ion trap, ESI [(1) /MS2/P] [(1) [M+H]+] (1/1) Thermo Finnigan LCQ, IT/ion trap, ESI or APCI [(1) direct flow injection (DFI)/MS2/P] [(1) [M+H]+] (1/1) PE Sciex API III, QqQ, APCI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Bruker, FT-ICR/Fourier transform ion cyclotron resonance, ESI [(1) /MS2/P] [(1) [M+H]+] (1/1) home-made, QqQ, CI (charge transfer, C6H6+.) [(1) ionized gas flow/MS2/P] [(1) [M]+.] (1/1) VG Quattro, QqQ, CI [(1) GC/MS2/P] [(1) [M+H]+] (1/1) ThermoQuest TSQ 7000, QqQ, CI [(1) GC/MS2/N] [(1) [M-(CH3)3SiOH]-] (1/1) Agilent MSD Trap, IT/ion trap, ESI [(1) HPLC/MS2/P] [(1) [M+H-C3H4N2]+] (1/1) Varian Saturn II, IT/ion trap, EI [(1) GC/MS2/P] [(1) [M+H-HCl]+] (1/1) Applied Biosystems/Sciex API 365, QqQ, ESI [(1) HPLC/MS2/N] [(1) [M-H]-] (1/1) Bruker HCT ESI, IT/ion trap, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Agilent LC/MSD Trap, IT/ion trap, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Agilent LC/MSD Trap, IT/ion trap, APPI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) , IT/ion trap, APCI [(1) HPLC/MS2/P] [(1) [M+NH4]+] (1/1) Agilent 1100 Series LC/MSD Trap, IT/ion trap, ESI [(1) HPLC/MS2/N] [(1) [M(35Cl,37Cl)-H]-] (1/1) Micromass Quattro II, QqQ, APCI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Applied Biosystems MDS Sciex QTRAP, QqLIT, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Micromass Autospec Q, EBEQ, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) ThermoQuest LCQ, IT/ion trap, ESI [(1) /MS2/P] [(1) [M+H]+] (1/1) Varian Saturn 4D, IT/ion trap, CI [(1) direct probe/MS2/P] [(1) [M+H]+] (1/1) Waters Q-TOF Micro, Q-TOF, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Micromass Q-TOF 2, Q-TOF, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) 9.4 Tesla home-made, FT-ICR/Fourier transform ion cyclotron resonance, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) Micromass Ultima, QqQ, ESI [(1) /MS2/P] [(1) [M+H]+] (1/1) MDS Sciex API 4000, QqQ, ESI [(1) HPLC/MS2/P] [(1) [M+H]+] (1/1) LCQ, IT/ion trap, ESI [(1) /MS2/N] [(1) [M-H]-]

The commercial peptides section of the MS/MS library was acquired on the following instruments.

(# spectra/# compounds) instrument, type, ionization [inlet/spectrum type/ion mode] [precursor type]
(29694/528) Micromass Quattro Micro, QqQ, ESI [(26149) direct flow injection (DFI)//P; (3545) DFI//N] [(7605) [M+2H]2+; (5794) [M+3H]3+; (5702) [M+H]+; (3454) [M+4H]4+; (1998) [M-H]-; (1969) [M+5H]5+; (1223) [M-2H]2-; (987) [M+6H]6+; (435) [M+7H]7+; (282) [M-3H]3-; (127) [M+8H]8+; (42) [M+9H]9+; (25) [M+10H]10+; (18) [M-6H]6-; (13) [M-4H]4-; (11) [M-5H]5-; (9) [M+H-NH3]+] (8493/325) Agilent QTOF 6530, Q-TOF, ESI [(7263) direct flow injection (DFI)//P; (1230) DFI//N] [(1840) [M+H]+; (1771) [M+2H]2+; (1174) [M-H]-; (1058) [M+3H]3+; (779) [M+4H]4+; (739) [M+5H]5+; (644) [M+6H]6+; (342) [M+7H]7+; (72) [M+8H]8+; (56) [M-2H]2-; (18) [M+9H]9+] (2978/863) Thermo Finnigan LTQ, IT/ion trap, ESI [(2583) direct flow injection (DFI)//P; (395) DFI//N] [(676) [M+2H]2+; (640) [M+H]+; (474) [M+3H]3+; (324) [M+4H]4+; (309) [M-H]-; (214) [M+5H]5+; (138) [M+6H]6+; (77) [M+7H]7+; (60) [M-2H]2-; (30) [M+8H]8+; (20) [M-3H]3-; (7) [M+9H]9+; (4) [M-4H]4-; (3) [M+10H]10+; (2) [M-10H]10-]

Video

Video: One Minute Overview of NIST MS Search with MS/MS

Additional Details

Demo/Evaluation

You can get some idea of the operation from the NIST MS full version demo, but that only contains sample EI spectra, not MS/MS spectra. You may instead download the NIST peptide demo, which contains a sample MS/MS library of peptides (but not small molecules). See also screenshots of the small molecule MS/MS library library in NIST MS/MS 2014.

Ordering

Part No. Description Price
EA
Order
841010MSMS NIST MS/MS DATABASE 2014 $550.00*3 or more: 5% off; 10 or more: 7% off.
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