ACCESSION: MSBNK-BAFG-CSL23111014994
RECORD_TITLE: (5-Methoxy-5-oxopentyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0kai-0900000000-e357122fb5539a5289a1
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0072 586 371
  115.0568 231.3 146
  133.0223 83.7 53
  139.0567 199.1 126
  151.0564 93 59
  152.065 1119.1 710
  157.0228 514.9 326
  181.0223 138.2 87
  183.0383 1574.5 999
  257.051 114.3 72
  259.0665 78.8 49
//