ACCESSION: MSBNK-BAFG-CSL23111011561
RECORD_TITLE: Chloromethyltriphenylphosphonium; LC-ESI-QTOF; MS2; 130 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$NAME: Chloromethyltriphenylphosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₉H₁₇ClP⁺
CH$EXACT_MASS: 311.0751
CH$SMILES: C1=CC=C(C=C1)[P+](CCl)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C19H17ClP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15H,16H2/q+1
CH$LINK: CAS 5293-84-5
CH$LINK: INCHIKEY JRICKEFXPGZPFZ-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 7.338 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 311.0751
MS$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$SPLASH: splash10-0pc0-2900000000-b2284f243e5e559fda4a
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0227 5.5 51
  56.9885 7.1 66
  63.0224 13.9 129
  65.0382 9.9 92
  76.0292 6.2 57
  77.0374 6.9 64
  79.9797 15.4 143
  80.9875 32.6 303
  87.021 6.8 63
  89.0364 32.7 304
  102.0445 13.5 125
  107.003 107.4 999
  113.0369 12.2 113
  115.0528 41.1 382
  126.0449 34.6 321
  131.0027 11.6 107
  133.0189 7.9 73
  139.0536 30.3 281
  150.0458 29.3 272
  151.0538 64.4 599
  152.0613 83.5 776
  155.0046 8.2 76
  156.012 9.9 92
  157.0196 48.3 449
  179.0034 5.4 50
  180.0121 10.1 93
  181.0199 48.7 452
  183.034 7.1 66
//