ACCESSION: MSBNK-BAFG-CSL231109886
RECORD_TITLE: 4-(Triphenylphosphonio)-1-butanesulfonate; LC-ESI-QTOF; MS2; 140 V
DATE: 2023.11.09
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$NAME: 4-(Triphenylphosphonio)-1-butanesulfonate
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: [C22H24O3PS]+
CH$EXACT_MASS: 399.1178
CH$SMILES: OS(=O)(CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3)=O
CH$IUPAC: InChI=1S/C22H23O3PS/c23-27(24,25)19-11-10-18-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1
CH$LINK: CAS 164982-05-2
CH$LINK: INCHIKEY RKQKXPDRWYNUGZ-UHFFFAOYSA-O
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 7.137 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 399.1178
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0zgi-0900000000-b250448116e501306d97
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  80.9907 2.3 91
  89.0394 1.9 75
  107.0048 18.5 736
  115.0551 7.9 314
  126.0462 2.2 87
  133.0205 2.8 111
  139.0549 5.9 234
  150.048 1.4 55
  151.0552 5.1 202
  152.0628 25.1 999
  157.0209 11.6 461
  181.0209 6.3 250
  183.0362 10.3 409
//
