ACCESSION: MSBNK-BAFG-CSL231109862
RECORD_TITLE: (Methoxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0zfr-0900000000-cb446c260c7705b3cf56
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  77.0407 10.3 60
  79.983 9.3 54
  80.9902 15 87
  89.0392 19.1 111
  107.0046 95 556
  115.0547 54 316
  126.0465 23.6 138
  133.0192 14.1 82
  139.0542 50.1 293
  150.0465 16.1 94
  151.0543 50.2 294
  152.062 170.5 999
  156.0117 8.9 52
  157.0201 91.8 537
  163.0538 9.8 57
  165.0694 19.3 113
  181.02 48.7 285
  183.036 53.3 312
  226.0782 16.4 96
  257.0503 16.3 95
//