ACCESSION: MSBNK-BAFG-CSL23111015577
RECORD_TITLE: [4(Acetyloxy)butyl](triphenyl)phosphonium; 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$NAME: [4(Acetyloxy)butyl](triphenyl)phosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₄H₂₆O₂P⁺
CH$EXACT_MASS: 377.1665
CH$SMILES: CC(=O)OCCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C24H26O2P/c1-21(25)26-19-11-12-20-27(22-13-5-2-6-14-22,23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-10,13-18H,11-12,19-20H2,1H3/q+1
CH$LINK: CAS 6191-70-4
CH$LINK: INCHIKEY UGDNEIBQZNPTEF-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 8.85 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 377.1665
MS$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$SPLASH: splash10-0zgi-1900000000-0b48ba9b6e6a1c172afd
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  56.9886 4.7 51
  63.0229 7.5 82
  65.0382 6.4 70
  79.9801 6.4 70
  80.9876 12.5 137
  89.037 14.3 156
  102.0449 7.8 85
  107.003 48.8 535
  113.0368 5.8 63
  115.0527 33.3 365
  126.0454 15.5 169
  131.0028 5.6 61
  133.019 8.6 94
  139.0533 27.5 301
  150.0453 11.3 123
  151.0536 29.9 327
  152.0617 91.1 999
  156.0122 5.5 60
  157.02 51.3 562
  181.0199 31.6 346
  183.0356 30.1 330
  226.0784 14.6 160
  255.0362 6.7 73
  257.0529 15 164
//