ACCESSION: MSBNK-BAFG-CSL231109352
RECORD_TITLE: (4-Chlorobenzyl)-triphenylphosphonium; 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$NAME: (4-Chlorobenzyl)-triphenylphosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₅H₂₁ClP⁺
CH$EXACT_MASS: 387.1064
CH$SMILES: Clc1ccc(C[P+](c2ccccc2)(c3ccccc3)c4ccccc4)cc1
CH$IUPAC: InChI=1S/C25H21ClP/c26-22-18-16-21(17-19-22)20-27(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19H,20H2/q+1
CH$LINK: CAS 1530-39-8
CH$LINK: INCHIKEY APCNUVQAZQVSLQ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 9.6 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 387.1064
MS$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$SPLASH: splash10-0k9i-5900000000-346abd92cfc89ea9ec84
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  72.9868 9.3 310
  79.9827 1.9 63
  80.9901 2.6 86
  89.0391 29.9 999
  90.0466 5.4 180
  99.0002 10.4 347
  107.0041 16.5 551
  115.0537 8.1 270
  125.0146 5.2 173
  126.0458 4.6 153
  139.0535 6.5 217
  150.0463 2.2 73
  151.0543 7.3 243
  152.0623 20.4 681
  156.0112 1.7 56
  157.0194 10.9 364
  181.0197 5.5 183
  183.0345 3.6 120
//