ACCESSION: MSBNK-BAFG-CSL23111012609
RECORD_TITLE: Acetonyltriphenylphosphonium; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0zfr-1910000000-4caff831781d637af0b1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  51.0227 8.4 74
  63.0225 9.1 81
  65.0382 9 80
  77.0375 11.6 103
  80.9876 19.6 174
  89.037 27.3 243
  102.0451 10.6 94
  107.003 67.1 597
  113.0374 9.8 87
  115.053 43.3 385
  126.045 28.1 250
  131.0032 11.2 99
  133.0192 9.1 81
  139.0535 36.8 327
  150.0457 23.4 208
  151.0535 58.5 521
  152.0613 112.1 999
  155.0038 6.2 55
  156.0117 11.5 102
  157.0197 57.6 513
  180.0112 6.4 57
  181.02 53.8 479
  183.0355 18 160
  200.0609 8.6 76
  213.0688 8.2 73
  224.0615 12.4 110
  225.0705 6.9 61
  226.0777 25.6 228
  255.0357 15.7 139
  257.0524 14.2 126
//