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NIST 17 MS/MS Library (2017)

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The NIST MS/MS Library 2017 is a collection of MS/MS Spectra and search software. It is included in the complete NIST MS 2017 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 2017), and the MS/MS database has also been expanded for 2017. It also includes the NIST MASS SPECTRAL SEARCH PROGRAM Version 2.3 (June 2017) for use with Microsoft® Windows™.

Statistics

This release contains two MS/MS libraries (nist_msms and nist_msms2), one for small molecules, di and tri peptides and the other for commercially available peptides. It has 652,475 spectra of 123,881 ions of 15,243 different compounds including 1,436 biologically-relevant peptides.

NIST 2017 Detailed Stats:

MS/MS library nist_msms (small molecules, di and tri peptides)
========================
                       #spectra       #compounds         #ions
collision cell          411,294          12,728         34,517
Ion Trap                163,532          12,992        114,925
Total                   574,826          13,808        118,082

MS/MS peptide library nist_msms2 (commercially available peptides)
================================
                       #spectra       #compounds         #ions
collision cell           77,182           1,814          5,637
Ion Trap                 13,062           1,828          6,422
Total                    90,244           1,904          6,803
 
MS/MS libraries combined
=========================
                       #spectra       #compounds         #ions
collision cell          475,881          14,073         39,158
Ion Trap                176,594          14,351        120,346
Total                   652,475          15,243        123,881

*Collision Cell refers to a 'beam-type' Collision Cell
**Also contains small peptides from nist_msms
History of the releases:
========================
Release   Number of       Number of    Software
Year      spectra(MS/MS)  ions (MS/MS) Version

2017      652,475         123,881       2.3
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 2014 Detailed Stats:
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 XP SP3, Vista, Windows 7, 8, 8.1, 10. 2 GB disk space.

New features of the 2017 program and database

  • MS/MS Library Expansion: Greatly expanded NIST 17 MS/MS Library. Spectra include metabolites, peptides (biologically active peptides and all di-peptides and tryptic tri-peptides), contaminants, metabolites, lipids and more.
  • New HiRes MS/MS Hybrid Search type. Uses the logic of normal searching and the logic of neutral loss searching.
  • Types of Any Peak search: HiRes peak and HiRes loss
  • Display additional MS/MS information in hit lists
  • Edit accurate peak m/z, intensities and peak annotations in the built-in mass spectrum editor
  • MS/MS Precursor m/z search
  • Precursor type constraint. Restrict MS/MS spectra in search results to specific precursor types, exclude isotopic precursors, display MS3 and higher spectra in addition to MS2. Works with NIST 17 nist_msms library. Rejects spectra which do not have correct Precursor type syntax. This is in addition to other filters for MS/MS spectra to limit hits by charge, precursor type, instrument, msn, and mass accuracy.
  • Spectrum polarity filter
  • See What's New in the main NIST web page for additional details on these changes.

New features of the 2014 program and database:

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. (Statistics compiled from NIST 14)

(# 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.

Ordering

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Reduced Price until June 6. Ships second week of June
941010MSMS NIST MS/MS DATABASE 2017 $625.003 or more: 5% off; 10 or more: 7% off.
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