ACCESSION: MSBNK-BAFG-CSL231109892
RECORD_TITLE: 4-(Triphenylphosphonio)-1-butanesulfonate; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0kai-0900000000-736ced9594e8b9610e49
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  107.0054 21.1 579
  115.0542 6.2 170
  133.0202 2.9 79
  139.055 5.7 156
  151.0531 2.5 68
  152.0625 24.8 680
  157.0208 12.1 332
  181.0213 3.5 96
  183.0369 36.4 999
//
