ACCESSION: MSBNK-BAFG-CSL23111015013
RECORD_TITLE: (3-Methyl-2-butenyl)(triphenyl)phosphorane; 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$NAME: (3-Methyl-2-butenyl)(triphenyl)phosphorane
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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$SPLASH: splash10-0zir-7900000000-eb2e68aa2fb2ad0fccad
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  41.0435 10.4 222
  50.0196 3.5 75
  51.0271 4 85
  55.9849 5.5 117
  56.9928 9.3 199
  62.0194 9.3 199
  63.0269 25.4 544
  65.0421 5.7 122
  74.0186 7.6 162
  76.0345 6 128
  78.976 7.1 152
  79.9841 22.2 475
  80.9915 25.8 553
  86.0177 4.1 87
  87.0259 6.2 132
  89.0409 19.6 420
  98.0175 3.3 70
  102.0489 8.4 180
  103.9831 7 150
  107.0068 46.6 999
  113.0405 4.3 92
  115.0565 10.9 233
  126.0485 16.2 347
  131.0061 5.9 126
  139.0561 7.8 167
  150.0486 23.2 497
  151.0565 20.4 437
  152.0641 14.5 310
  155.0058 3.8 81
  156.0126 3.9 83
  157.0217 10 214
  179.0055 5.2 111
  180.0141 7.4 158
  181.0212 15.5 332
//