ACCESSION: MSBNK-BAFG-CSL231109854
RECORD_TITLE: (Methoxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-0zfr-2900000000-77c13d52622df6bc09a9
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.9944 4.5 72
  65.0427 5.7 91
  74.0171 4.4 70
  76.033 6.2 99
  77.0414 9 144
  78.0487 3.7 59
  79.9832 13.9 223
  80.9907 19.7 316
  87.0237 5.8 93
  89.0393 24.4 391
  98.0152 3.6 57
  102.0473 9.4 150
  103.9803 3.4 54
  107.0045 62.2 999
  113.038 8.7 139
  115.054 28.9 464
  125.0381 3.2 51
  126.0462 23.8 382
  131.0039 9.6 154
  133.0194 6 96
  139.054 27 433
  150.0461 24.7 396
  151.0535 48.1 772
  152.0616 61.9 994
  155.0043 5.8 93
  156.0125 8.5 136
  157.02 36 578
  163.0532 8.7 139
  165.0707 5.5 88
  179.0045 4.6 73
  180.0132 5.6 89
  181.0203 38 610
  183.0353 5.1 81
  224.0619 6.3 101
  225.0711 3.4 54
  226.0773 7.8 125
  255.0329 5.1 81
//