ACCESSION: MSBNK-BAFG-CSL23111011565
RECORD_TITLE: Chloromethyltriphenylphosphonium; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 7.338 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$SPLASH: splash10-0zfr-1900000000-0ca405a366ac843ba33c
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  63.0226 8.7 56
  65.0383 7.7 50
  79.98 14.2 92
  80.9879 25.4 166
  89.037 29.4 192
  102.0452 12.4 81
  107.0034 129.9 849
  113.0375 11.4 74
  115.0535 57.8 378
  126.0458 31.3 204
  131.0037 12.4 81
  133.0197 11.9 77
  139.0537 48 314
  150.046 22.8 149
  151.0542 66.8 437
  152.062 152.7 999
  156.0111 12 78
  157.0202 77 503
  181.0205 57.8 378
  183.0366 22.8 149
//