ACCESSION: MSBNK-BAFG-CSL23111011558
RECORD_TITLE: Chloromethyltriphenylphosphonium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0zir-5900000000-5c2317fdda9773a5d4e0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0233 5.3 95
  50.0153 5.8 104
  51.0231 8.4 151
  56.9886 8.9 160
  63.0227 19.3 348
  65.0383 7.1 128
  74.014 10.7 193
  76.0295 8.8 158
  77.0375 7 126
  78.9718 6.4 115
  79.9796 19.9 359
  80.9878 33.3 601
  86.0127 4.2 75
  87.0208 9.2 166
  89.0366 23.1 417
  91.979 4.5 81
  98.0138 7.6 137
  102.0447 10 180
  103.9791 8.1 146
  104.9871 4.7 84
  107.003 55.3 999
  113.0373 8.8 158
  115.0527 13.5 243
  125.0366 4.6 83
  126.0454 22.4 404
  131.0032 7.6 137
  139.0539 8.5 153
  150.0453 28.3 511
  151.0533 32.7 590
  152.0609 17.7 319
  155.0041 10.1 182
  156.0118 7.2 130
  157.019 10.7 193
  179.0034 9.2 166
  180.0113 9.3 168
  181.0195 21.3 384
//