ACCESSION: MSBNK-BAFG-CSL23111015011
RECORD_TITLE: (3-Methyl-2-butenyl)(triphenyl)phosphorane; 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$NAME: (3-Methyl-2-butenyl)(triphenyl)phosphorane
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-0zir-5900000000-fc5c7a5e8f21b3390f10
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.0435 12.3 198
  50.0194 3.1 50
  51.0271 3.3 53
  55.9852 3.6 58
  56.9933 9.8 158
  62.0195 7.3 117
  63.0269 18.7 301
  65.0422 6.4 103
  74.0189 8.1 130
  76.0343 7.1 114
  78.9762 5.7 91
  79.9843 20.2 326
  80.9918 22.8 367
  86.0173 3.6 58
  87.0257 7.1 114
  89.0406 23.2 374
  98.0176 4.1 66
  102.0485 10.3 166
  103.983 4.7 75
  107.007 61.9 999
  113.041 7.6 122
  115.0563 16.4 264
  126.0487 22.6 364
  131.0066 7.4 119
  139.0565 11.6 187
  150.0483 22.3 359
  151.0568 30.4 490
  152.0645 29.5 476
  155.0064 5.2 83
  156.014 7.3 117
  157.0223 17.6 284
  179.0061 4.6 74
  180.0155 7.4 119
  181.0222 27.5 443
//