ACCESSION: MSBNK-BAFG-CSL231109860
RECORD_TITLE: (Methoxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
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$NAME: (Methoxycarbonylmethyl)triphenylphosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₂₁H₂₀O₂P⁺
CH$EXACT_MASS: 335.1195
CH$SMILES: COC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3
CH$IUPAC: InChI=1S/C21H20O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1
CH$LINK: CAS 1779-58-4
CH$LINK: INCHIKEY WAUPCPBLQVSZQD-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 7.721 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 335.1195
MS$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$SPLASH: splash10-0zgi-0900000000-154bc3fa15d6760a154e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  77.0402 11.7 54
  80.9903 12.1 56
  89.039 12.9 59
  107.0046 105.6 488
  115.054 57.2 264
  126.0457 12.9 59
  133.0197 18.5 85
  139.0541 52.3 242
  151.0536 40.3 186
  152.0617 215.8 999
  157.02 105.3 487
  165.0699 31.7 146
  181.0205 44.1 204
  183.0358 127.9 592
  226.0776 13.6 62
  257.0511 22.5 104
//