ACCESSION: MSBNK-BAFG-CSL23111011568
RECORD_TITLE: Chloromethyltriphenylphosphonium; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0zgi-0900000000-81fdbb17be9d84edae06
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  80.9875 11 56
  107.0032 114.7 590
  115.053 57.2 294
  126.0459 10.5 54
  133.019 18.1 93
  139.0535 46.8 241
  151.054 32.2 165
  152.0615 193.9 999
  157.0201 103.4 532
  181.0205 40.8 210
  183.0361 125.5 646
//