ACCESSION: MSBNK-BAFG-CSL23111011566
RECORD_TITLE: Chloromethyltriphenylphosphonium; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0zgi-4900000000-35269f3e150c46e96312
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0235 4.6 58
  50.0151 4.4 56
  51.0231 5.9 75
  56.9889 8.4 107
  63.0228 18.6 237
  65.0381 8.6 109
  74.0144 7.1 90
  76.03 7.8 99
  77.0374 7.2 91
  78.9723 6.2 79
  79.98 22.9 291
  80.9876 32.6 415
  86.0129 4 50
  87.0214 8.4 107
  89.0371 32.6 415
  91.9788 4.3 54
  98.0135 5.9 75
  102.0449 12 152
  103.9797 7.2 91
  104.9869 5 63
  107.0032 78.4 999
  113.0371 10.8 137
  115.053 23.5 299
  125.037 5.3 67
  126.0453 28.5 363
  131.0037 12.1 154
  133.0195 4 50
  139.0539 17.6 224
  150.0459 26.1 332
  151.0538 47.1 600
  152.0616 42.9 546
  155.0042 10.2 129
  156.011 8.1 103
  157.0205 25.5 324
  179.0048 7.6 96
  180.0125 9.8 124
  181.0203 40.2 512
//