ACCESSION: MSBNK-BAFG-CSL231109346
RECORD_TITLE: (4-Chlorobenzyl)-triphenylphosphonium; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0pbi-4900000000-3747c9dd532e45018181
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  72.9861 8.9 268
  80.9895 2.8 84
  89.0391 33.1 999
  90.0461 8.5 256
  98.9997 13.8 416
  107.0044 20.6 621
  115.0541 9.7 292
  125.0148 9.7 292
  126.0466 3.2 96
  133.0199 2.6 78
  139.0537 7.8 235
  151.0542 7.1 214
  152.0619 29.4 887
  157.02 15 452
  181.0193 7.2 217
  183.0348 10.8 325
//