ACCESSION: MSBNK-BAFG-CSL23111015005
RECORD_TITLE: (3-Methyl-2-butenyl)(triphenyl)phosphorane; 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$NAME: (3-Methyl-2-butenyl)(triphenyl)phosphorane
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₃H₂₄P⁺
CH$EXACT_MASS: 331.161
CH$SMILES: CC(=CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C
CH$IUPAC: InChI=1S/C23H24P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-18H,19H2,1-2H3/q+1
CH$LINK: CAS 52750-95-5
CH$LINK: INCHIKEY COVAQAPAQWRPGO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 9.017 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 331.161
MS$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$SPLASH: splash10-0zfr-1900000000-038b53b03fdf0c0c9d53
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.0433 29.8 220
  56.9927 7.3 54
  63.0268 14.4 106
  65.0425 10.6 78
  79.9842 12.4 91
  80.9917 21.2 156
  89.0409 27.6 204
  102.048 10.9 80
  107.0071 98.9 732
  113.0407 8.3 61
  115.0566 53.2 393
  126.0489 29.3 216
  131.0066 10.3 76
  133.0226 11 81
  139.0572 45.6 337
  150.0486 22.4 165
  151.0566 55.3 409
  152.0645 134.9 999
  156.0139 10.1 74
  157.0226 74.9 554
  181.0223 49.3 365
  183.0371 21.6 159
//