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Name
Formula / Structure
ExactMass
ID
2-Aminopyridine
1 spectrum
C5H6N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
94.05310
LC-ESI-QTOF; MS2; CE: Ramp 14.4-21.6 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU243806
2-Benzothiazolesulfonic acid
5 spectra
C7H5NO3S2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
214.97108
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287301
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287302
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287303
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287304
LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287306
2-Ethylhexyl 2-Cyano-3,3-diphenylacrylate
2 spectra
C24H27NO2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
361.20419
GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU502601
GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU502603
2-Ethylhexyl acrylate
2 spectra
C11H20O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
184.14630
GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU505201
GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU505204
2-Hydroxy-2-methylpropiophenone
5 spectra
C10H12O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
164.08369
GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU506801
GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU506802
GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU506803
GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU506804
GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU506805
2-Hydroxyatrazine
6 spectra
C8H15N5O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
197.12766
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU255001
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU255002
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU255003
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU255004
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU255005
LC-ESI-QTOF; MS2; CE: Ramp 17.9-26.9 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU255006
2-Hydroxybenzothiazole
7 spectra
C7H5NOS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
151.00919
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU405901
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU405951
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU405902
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU405952
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU405903
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU405904
LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.4 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU405906
2-Hydroxycarbamazepine
10 spectra
C15H12N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
252.08987
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU234701
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU234757
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU234702
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU234758
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU234703
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU234759
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU234704
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU234760
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU234705
LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU234706
2-Hydroxyquinoline
6 spectra
C9H7NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
145.05276
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU249101
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU249102
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU249103
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU249104
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU249105
LC-ESI-QTOF; MS2; CE: Ramp 16.1-24.1 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU249106
2-Isopropyl-6-methyl-pyrimidin-4-ol
6 spectra
C8H12N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
152.09496
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287001
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287002
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287003
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287004
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287005
LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287006
2-Isopropylthioxanthone
6 spectra
C16H14OS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
254.07654
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU246501
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU246502
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU246503
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU246504
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU246505
LC-ESI-QTOF; MS2; CE: Ramp 20.0-30.0 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU246506
2-Methyl-4-amino-6-methoxy-s-triazine
4 spectra
C5H8N4O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
140.06981
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200403
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200410
LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200408
LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200409
2-Morpholinothiobenzothiazole
6 spectra
C11H12N2OS2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
252.03911
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287801
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287802
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287803
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287804
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287805
LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU287806
2-n-Octyl-4-isothiazolin-3-one
6 spectra
C11H19NOS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
213.11870
GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU503301
GC-APCI-QTOF; MS2; CE: 10 eV; R=35000; [M]+
MSBNK-Athens_Univ-AU503306
GC-APCI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU503302
GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU503303
GC-APCI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU503304
GC-APCI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU503305
2-Naphthalenesulfonic acid
4 spectra
C10H8O3S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
208.01941
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU230057
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU230058
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU230059
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU230060
2-Octyl-4-isothiazolin-3-one
4 spectra
C11H19NOS
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
213.11873
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU286401
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU286402
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU286403
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU286404
2-Oxindole
5 spectra
C8H7NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
133.05276
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU250801
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU250802
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU250803
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU250804
LC-ESI-QTOF; MS2; CE: Ramp 15.6-23.4 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU250806
2-Trifluoromethyl-benzenesulfonamide
3 spectra
C7H6F3NO2S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
225.00714
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU233757
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU233758
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU233759
2`,3`-di-O-acetyl-5`-deoxy-5-fluorocytidin
5 spectra
C13H16FN3O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
329.10233
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200201
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200202
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200203
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200204
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU200205
3,3-pentamethylene-4-butyrolactam
6 spectra
C9H15NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
153.11537
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU268701
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU268702
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU268703
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU268704
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU268705
LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.5 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU268706
3,3`-Dichlorobenzidine
5 spectra
C12H10Cl2N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
252.02211
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU242401
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU242403
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU242404
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU242405
LC-ESI-QTOF; MS2; CE: Ramp 19.9-29.9 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU242406
3,3`-Dimethylbenzidine
6 spectra
C14H16N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
212.13135
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU243401
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU243402
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU243403
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU243404
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU243405
LC-ESI-QTOF; MS2; CE: Ramp 18.5-27.7 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU243406
3,4,5-Trichlorophenol
5 spectra
C6H3Cl3O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
195.92494
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU237357
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU237358
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU237359
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU237360
LC-ESI-QTOF; MS2; CE: Ramp 19.8-29.7 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU237362
3,4-dichloroaniline
5 spectra
C6H5Cl2N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
160.97990
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU400407
LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU400408
LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU400409
LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU400410
LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU400411
3,4-Dichlorophenylurea
10 spectra
C7H6Cl2N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
203.98572
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU241801
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU241857
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU241802
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU241858
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU241803
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU241859
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU241804
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU241805
LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU241806
LC-ESI-QTOF; MS2; CE: Ramp 20.1-30.2 eV; R=35000; [M-H]-
MSBNK-Athens_Univ-AU241862
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