ACCESSION: MSBNK-BAFG-CSL231109488
RECORD_TITLE: Butyl-triphenylphosphonium; LC-ESI-QTOF; MS2; 120 V
DATE: 2023.11.09
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$NAME: Butyl-triphenylphosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₂H₂₄P⁺
CH$EXACT_MASS: 319.161
CH$SMILES: CCCC[P+](c1ccccc1)(c2ccccc2)c3ccccc3
CH$IUPAC: InChI=1S/C22H24P/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18H,2-3,19H2,1H3/q+1
CH$LINK: CAS 22444-89-9
CH$LINK: INCHIKEY BEVHTMLFDWFAQF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 8.852 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 319.161
MS$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$SPLASH: splash10-0zfr-0900000000-5e2912df9dd9afeb3c7d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  79.9823 7.7 62
  80.9903 12.5 101
  89.039 16.6 134
  102.0465 7.3 59
  107.0047 71.9 584
  113.0387 6.6 53
  115.0545 40.8 331
  126.0463 17.8 144
  131.004 7.4 60
  133.0199 10.1 82
  139.054 32.9 267
  150.0458 12.8 104
  151.0541 42.8 347
  152.0618 122.9 999
  156.0118 6.8 55
  157.0199 62.9 511
  181.0202 39 317
  183.0356 34.9 283
  226.0767 7.5 60
//