ACCESSION: MSBNK-BAFG-CSL23111015000
RECORD_TITLE: (5-Methoxy-5-oxopentyl)triphenylphosphonium; 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$NAME: (5-Methoxy-5-oxopentyl)triphenylphosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₄H₂₆O₂P⁺
CH$EXACT_MASS: 377.1665
CH$SMILES: COC(=O)CCCC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C24H26O2P/c1-26-24(25)19-11-12-20-27(21-13-5-2-6-14-21,22-15-7-3-8-16-22)23-17-9-4-10-18-23/h2-10,13-18H,11-12,19-20H2,1H3/q+1
CH$LINK: CAS 79837-79-9
CH$LINK: INCHIKEY NESMDKFCXPKLCY-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 8.303 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$SPLASH: splash10-0zfr-1900000000-bda76ff54d2b652e76aa
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  63.0268 46.3 87
  65.0424 31 58
  79.9841 50.8 96
  80.9918 77 145
  89.0408 94.4 178
  102.0487 35.7 67
  107.007 335.2 633
  113.0406 38.4 72
  115.0568 182.8 345
  126.0487 103.3 195
  131.0068 41.4 78
  133.022 41.2 77
  139.0567 150.5 284
  150.0485 77.6 146
  151.0564 192.6 363
  152.0647 528.6 999
  156.014 33.9 64
  157.0226 253.4 478
  181.022 186.9 353
  183.0373 114.8 216
  226.078 41.9 79
  257.051 38.7 73
//