MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00583
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00583
RECORD_TITLE: Phenylbenzimidazole sulfonic acid; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Phenylbenzimidazole sulfonic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C13H10N2O3S
CH$EXACT_MASS: 274.04122
CH$SMILES: c1ccc(cc1)c2[nH]c3cc(ccc3n2)S(=O)(=O)O
CH$IUPAC: InChI=1S/C13H10N2O3S/c16-19(17,18)10-6-7-11-12(8-10)15-13(14-11)9-4-2-1-3-5-9/h1-8H,(H,14,15)(H,16,17,18)
CH$LINK: INCHIKEY
UVCJGUGAGLDPAA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31267
CH$LINK: COMPTOX
DTXSID3038852
CH$LINK: PUBCHEM
CID:33919
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 275.04850
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0006-0900000000-f2465c2ecb95ddaf72a5
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
64.0303 60 6
66.0466 62 7
79.0413 134 14
80.0489 316 34
81.0329 242 26
90.0458 185 20
91.0418 246 26
92.0495 314 34
104.0486 185 20
108.0442 482 52
139.0530 54 6
154.0637 57 6
166.0649 364 39
167.0729 300 32
168.0804 58 6
182.0841 281 30
193.0760 2528 272
194.0838 9300 999
194.1395 80 9
195.0919 1038 112
211.0866 365 39
275.0485 677 73
//