ACCESSION: MSBNK-BAFG-CSL23111012619
RECORD_TITLE: Acetonyltriphenylphosphonium; LC-ESI-QTOF; MS2; 50 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$NAME: Acetonyltriphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₁H₂₀OP⁺
CH$EXACT_MASS: 319.1246
CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1
CH$LINK: CAS 89196-55-4
CH$LINK: INCHIKEY JNNWBCPZJMSRRI-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 7.28 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 319.1246
MS$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$SPLASH: splash10-004i-0390000000-a278aa3804db325fe579
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  108.0107 108 136
  183.0351 400 507
  184.0427 45.4 57
  185.051 92.4 117
  201.0457 330.4 419
  259.0667 44.3 56
  260.0754 60.8 77
  261.0824 160 202
  262.0898 75.6 95
  275.0974 787.6 999
  277.1137 143.6 182
  279.0927 71.2 90
//