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Name
Formula / Structure
ExactMass
ID
1-(9Z,12Z-Octadecadienoyl-2-hydroxy-sn-glycero-3-p...
1 spectrum
C26H50NO7P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
519.33252
LC-ESI-QTOF; MS2; CE:39 eV; [M-H]-
MSBNK-BS-BS001057
1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-ph...
6 spectra
C42H82NO8P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
759.57782
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N107806_F638
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+
MSBNK-Antwerp_Univ-METOX_N107817_9EE2
LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N107806_EF88
LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
MSBNK-Antwerp_Univ-METOX_N107817_CC60
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N107806_FB57
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
MSBNK-Antwerp_Univ-METOX_N107817_2347
1-(9Z-Octadecenoyl)-sn-glycero-3-phosphocholine
7 spectra
C26H52NO7P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
521.34808
MALDI-QITTOF; MS2; POSITIVE; [M+H]+; HAD
MSBNK-MSSJ-MSJ00179
MALDI-QITTOF; MS2; POSITIVE; [M+H]+; Low-energy CID
MSBNK-MSSJ-MSJ00180
MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID
MSBNK-MSSJ-MSJ00183
MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID
MSBNK-MSSJ-MSJ00184
MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID
MSBNK-MSSJ-MSJ00185
MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID
MSBNK-MSSJ-MSJ00187
MALDI-QITTOF; MS2; POSITIVE; [M+H]+; RID
MSBNK-MSSJ-MSJ00191
1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolami...
11 spectra
C23H46NO7P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
479.30121
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N106106_F638
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+
MSBNK-Antwerp_Univ-METOX_N106117_9EE2
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+
MSBNK-Antwerp_Univ-METOX_N106123_E2CE
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
MSBNK-Antwerp_Univ-METOX_N106126_9CB7
LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N106106_EF88
LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+
MSBNK-Antwerp_Univ-METOX_N106117_CC60
LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
MSBNK-Antwerp_Univ-METOX_N106126_B8BB
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N106106_FB57
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+
MSBNK-Antwerp_Univ-METOX_N106117_2347
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+
MSBNK-Antwerp_Univ-METOX_N106123_D7C8
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
MSBNK-Antwerp_Univ-METOX_N106126_9C9C
1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine
6 spectra
C24H46NO9P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
523.29102
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N106206_F638
LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]-
MSBNK-Antwerp_Univ-METOX_N106226_9CB7
LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N106206_EF88
LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]-
MSBNK-Antwerp_Univ-METOX_N106226_B8BB
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+
MSBNK-Antwerp_Univ-METOX_N106206_FB57
LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]-
MSBNK-Antwerp_Univ-METOX_N106226_9C9C
1-(Ethoxycarbonyl)ethyltriphenylphosphonium
16 spectra
[C23H24O2P]+
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
363.15079
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL23111011857
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL23111011847
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL23111011848
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL23111011850
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL23111011843
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL23111011842
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL23111011844
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL23111011846
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL23111011852
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111011845
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111011853
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL23111011856
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL23111011854
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL23111011849
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL23111011855
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL23111011851
1-(Hydroxymethyl)-5,5-dimethylhydantoin
3 spectra
C6H10N2O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
158.06914
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000618
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000617
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000616
1-(Methoxymethyl)-1H-benzotriazole
9 spectra
C8H9N3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
163.07455
LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
MSBNK-Eawag-EQ318307
LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
MSBNK-Eawag-EQ318308
LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
MSBNK-Eawag-EQ318301
LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
MSBNK-Eawag-EQ318309
LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
MSBNK-Eawag-EQ318302
LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
MSBNK-Eawag-EQ318303
LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
MSBNK-Eawag-EQ318304
LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
MSBNK-Eawag-EQ318305
LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
MSBNK-Eawag-EQ318306
1-(Methylamino)-4-(2-hydroxyethylamino)anthraquino...
2 spectra
C17H16N2O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
296.11609
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002441
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002440
1-(o-Tolyl)-biguanide
16 spectra
C9H13N5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
191.11710
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311107634
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311107635
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311107628
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL2311107636
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL2311107630
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311107629
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL2311107639
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311107632
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311107637
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311107627
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311107631
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311107638
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311107640
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311107633
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311107641
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL2311107626
1-(o-Tolyl)biguanide
6 spectra
C9H13N5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
191.11710
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT001499
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001497
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT001495
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001498
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT001496
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT001500
1-8-diaminooctane
1 spectrum
C8H20N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
144.16260
LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
MSBNK-MetaboLights-ML000401
1-[(4-Chlorophenyl)phenylmethyl]piperazine
9 spectra
C17H19ClN2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
286.12369
LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
MSBNK-Eawag-EQ338307
LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
MSBNK-Eawag-EQ338308
LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
MSBNK-Eawag-EQ338301
LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
MSBNK-Eawag-EQ338309
LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
MSBNK-Eawag-EQ338302
LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
MSBNK-Eawag-EQ338303
LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
MSBNK-Eawag-EQ338304
LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
MSBNK-Eawag-EQ338305
LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
MSBNK-Eawag-EQ338306
1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymet...
1 spectrum
C21H24O9
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
420.41400
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT208430
1-Adamantylamine hydrochloride, adamantan-1-amine,...
2 spectra
C10H17N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
151.25301
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT101700
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT101703
1-Adamantylamine hydrochloride, Tricyclodecane Hyd...
4 spectra
C10H17N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
151.25301
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS017001
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS017002
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS017003
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS017004
1-Amino-1-cyclopentanecarboxylic acid
12 spectra
C6H11NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
129.07898
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO002143
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000098
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO002144
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000099
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO002145
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000100
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO002146
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000101
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO002147
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000102
LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
MSBNK-RIKEN-PR100002
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR100001
1-Amino-2-methylanthraquinone
6 spectra
C15H11NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
237.07899
LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
MSBNK-LCSB-LU077301
LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
MSBNK-LCSB-LU077302
LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
MSBNK-LCSB-LU077303
LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
MSBNK-LCSB-LU077304
LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
MSBNK-LCSB-LU077305
LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
MSBNK-LCSB-LU077306
1-Amino-2-propanol
3 spectra
C3H9NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
75.06841
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000251
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000250
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000252
1-Amino-3-phenoxy-2-propanol
16 spectra
C9H13NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
167.09460
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311109710
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311109712
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311109717
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL2311109719
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL2311109723
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311109720
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL2311109722
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311109724
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311109716
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311109711
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311109715
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311109714
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311109725
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311109713
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311109718
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL2311109721
1-Aminoanthraquinone
1 spectrum
C14H9NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
223.06300
LC-APCI-ITFT; MS2; CE:35;
MSBNK-CASMI_2012-SMI00101
1-Aminocyclopropane-1-carboxylic acid
4 spectra
C4H7NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
101.04768
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000094
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000095
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR100012
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
MSBNK-RIKEN-PR100488
1-Aminocyclopropanecarboxylic acid, 1-Aminocyclopr...
4 spectra
C4H7NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
101.10500
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS002501
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS002502
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS002503
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS002504
1-Aminocyclopropanecarboxylic acid, 1-Aminocyclopr...
2 spectra
C4H7NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
101.10500
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT100250
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT200250
1-Aminoethylphosphonic acid
5 spectra
C2H8NO3P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
125.02418
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
MSBNK-Keio_Univ-KO000113
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
MSBNK-Keio_Univ-KO000114
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
MSBNK-Keio_Univ-KO000115
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
MSBNK-Keio_Univ-KO000116
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
MSBNK-Keio_Univ-KO000117
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