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Name
Formula / Structure
ExactMass
ID
1-Isothiocyanato-8-(methylsulfinyl)-octane
1 spectrum
C10H19NOS2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
233.09081
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR101038
1-isothiocyanato-8-methanesulfinyloctane
1 spectrum
C10H19NOS2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
233.39799
LC-ESI-QTOF; MS2
MSBNK-RIKEN-PR310887
1-Isothiocyanato-9-(methylsulfinyl)-nonane
1 spectrum
C11H21NOS2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
247.10646
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR101037
1-Lauroyl-2-hydroxy-sn-glycero-3-phosphocholine
2 spectra
C20H42NO7P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
439.26990
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR100340
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
MSBNK-RIKEN-PR100785
1-Linoleoylglycerol
1 spectrum
C21H38O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
354.27701
LC-ESI-IT; MS2; m/z: 279.2; [M-C3H7O2]-
MSBNK-Metabolon-MT000148
1-Methoxy-2-nitrobenzene
3 spectra
C7H7NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
153.04260
LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
MSBNK-LCSB-LU054452
LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
MSBNK-LCSB-LU054453
LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
MSBNK-LCSB-LU054456
1-Methoxy-3-carbaldehyde
2 spectra
C10H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
175.06332
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR101044
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
MSBNK-RIKEN-PR100987
1-Methoxy-3-formylindole, 3-Formyl-1-methoxyindole...
4 spectra
C10H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
175.18700
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS109001
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS109002
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT110900
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT210900
1-methoxyindole-3-carbaldehyde
4 spectra
C10H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
175.06332
LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
MSBNK-IPB_Halle-PB000531
LC-ESI-QTOF; MS2; CE:25 eV; [M+H]+
MSBNK-IPB_Halle-PB000532
LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
MSBNK-IPB_Halle-PB000533
LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
MSBNK-IPB_Halle-PB000534
1-Methoxymethylbenzotriazole
1 spectrum
C8H9N3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
163.17661
LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
MSBNK-Eawag_Additional_Specs-ETS00116
1-Methyl-1,2,3-benzotriazole
9 spectra
C7H7N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
133.06400
LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
MSBNK-Eawag-EQ279807
LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
MSBNK-Eawag-EQ279808
LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
MSBNK-Eawag-EQ279801
LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
MSBNK-Eawag-EQ279809
LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
MSBNK-Eawag-EQ279802
LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
MSBNK-Eawag-EQ279803
LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
MSBNK-Eawag-EQ279804
LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
MSBNK-Eawag-EQ279805
LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
MSBNK-Eawag-EQ279806
1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione
6 spectra
C8H8N2S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
164.04082
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002113
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002109
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002111
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002112
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002114
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002110
1-Methyl-2-pyridinium aldoxime
2 spectra
[C7H9N2O]+
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
137.07149
LC-ESI-QTOF; MS2; CE:30 V; [M]+
MSBNK-RIKEN-PR100195
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M]+
MSBNK-RIKEN-PR100194
1-Methyl-2-pyrrolidinone
1 spectrum
C5H9NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
99.06840
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111013565
1-Methyl-2-pyrrolidone
5 spectra
C5H9NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
99.06841
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003347
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003348
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003349
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003350
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003351
1-Methyl-3-octylimidazolium
16 spectra
[C12H23N2]+
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
195.18559
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL23111012912
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL23111012908
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL23111012910
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL23111012909
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL23111012906
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL23111012914
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL23111012913
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL23111012915
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL23111012902
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111012900
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111012907
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL23111012904
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL23111012901
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL23111012903
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL23111012911
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL23111012905
1-Methyl-4-(beta-aminoethyl)imidazole dihydrochlor...
3 spectra
C6H11N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
125.17500
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS013801
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS013802
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS013803
1-Methyl-4-(beta-aminoethyl)imidazole dihydrochlor...
1 spectrum
C6H11N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
125.17500
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT101380
1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine
5 spectra
C12H15N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
173.12045
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003382
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003383
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003384
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003385
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003386
1-Methyladenine
11 spectra
C6H7N5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
149.07014
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003462
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO001447
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003463
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO001448
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003464
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO001449
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003465
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO001450
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003466
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO001451
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111011437
1-Methyladenosine
10 spectra
C11H15N5O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
281.11240
LC-ESI-IT; MS2; m/z: 282.1; [M+H]+
MSBNK-Metabolon-MT000077
LC-ESI-IT; MS2; m/z: 282; [M+H]+
MSBNK-Keio_Univ-KO009121
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003427
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003428
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003429
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003430
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003431
LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
MSBNK-BGC_Munich-RP031301
LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
MSBNK-BGC_Munich-RP031302
LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
MSBNK-BGC_Munich-RP031303
1-Methylbenzotriazole
11 spectra
C7H7N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
133.06400
LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
MSBNK-Eawag_Additional_Specs-ETS00115
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224001
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224002
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224003
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224004
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224005
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224007
LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224008
LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224009
LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224010
LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU224011
1-Methylguanidine hydrochloride, 1-Methylguanidini...
4 spectra
C2H7N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
73.09900
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS029901
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS029902
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS029903
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS029904
1-Methylguanine
13 spectra
C6H7N5O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
165.06509
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311095897
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311095905
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311095903
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311095901
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311095899
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311095895
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311095896
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311108241
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311095904
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311095894
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311095902
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311095900
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL2311095898
1-Methylhistamine
1 spectrum
C6H11N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
125.09530
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR100078
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