ACCESSION: MSBNK-BAFG-CSL23111010090
RECORD_TITLE: 2-Phenylbenzimidazole-5-sulfonic acid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-01p9-6900000000-b4a0e25cb65b71aa835c
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  52.0276 0.6 84
  62.0327 0.5 70
  64.0373 1.6 225
  65.0439 1.1 154
  74.0214 0.4 56
  77.0444 4.1 576
  89.0434 7.1 999
  90.0495 0.7 98
  104.0543 1 140
  113.0409 2.6 365
  114.0495 0.5 70
  115.0574 1.2 168
  116.0532 0.5 70
  126.0497 0.5 70
  137.0395 0.8 112
  138.0467 1.2 168
  139.0564 4.8 675
  140.0508 2.8 393
  164.0497 3.9 548
  165.0529 1.1 154
  166.0665 0.8 112
  191.0615 0.9 126
  192.0687 0.8 112
//
