ACCESSION: MSBNK-BAFG-CSL23111010078
RECORD_TITLE: 2-Phenylbenzimidazole-5-sulfonic acid; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-Phenylbenzimidazole-5-sulfonic acid
CH$COMPOUND_CLASS: Personal_care_product
CH$FORMULA: C13H10N2O3S
CH$EXACT_MASS: 274.0412
CH$SMILES: C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O
CH$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$LINK: CAS 27503-81-7
CH$LINK: INCHIKEY UVCJGUGAGLDPAA-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.039 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 275.0485
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0006-2900000000-00724c170a1fe0acdb94
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  52.0393 0.9 26
  64.0387 5.5 160
  65.0436 3.3 96
  77.0435 2.9 84
  79.0467 0.8 23
  80.0554 0.7 20
  81.0387 1.8 52
  89.0442 7 203
  90.0495 7 203
  91.0462 5.7 166
  92.0532 1.6 46
  104.052 5.1 148
  108.0468 0.5 14
  115.0569 1.2 34
  117.0604 0.6 17
  127.0559 1.5 43
  128.0549 0.4 11
  139.0557 9.1 265
  140.0508 6.3 183
  141.0613 0.8 23
  154.0666 1.3 37
  164.0498 0.9 26
  165.0611 2 58
  166.0656 23.4 681
  167.074 7.5 218
  168.0764 2.4 69
  191.0598 1 29
  192.0682 13.3 387
  193.0763 34.3 999
  194.0836 11 320
//
