ACCESSION: MSBNK-BAFG-CSL23111014955
RECORD_TITLE: (Ethoxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 150 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$NAME: (Ethoxycarbonylmethyl)triphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₂H₂₂O₂P⁺
CH$EXACT_MASS: 349.1352
CH$SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C22H22O2P/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,2,18H2,1H3/q+1
CH$LINK: CAS 1530-45-6
CH$LINK: INCHIKEY BDBCCQWLFKVQRT-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 349.1352
MS$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$SPLASH: splash10-0zfr-3900000000-b0929f3a46f87ed1192b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  51.021 11.5 117
  56.9868 15.1 154
  62.0129 13.2 135
  63.0206 34.2 350
  65.0366 13.4 137
  74.0122 16.6 170
  76.0277 9.5 97
  77.0354 14.8 151
  78.9704 8.7 89
  79.9778 30.7 314
  80.9857 39.5 404
  87.0187 9.5 97
  89.0347 43.1 441
  102.0428 16.3 167
  107.001 97.5 999
  113.0346 14.6 149
  115.0504 41.4 424
  126.0428 46.5 476
  131.0013 15.4 157
  133.0167 6.1 62
  139.0511 35.6 364
  150.0432 49.5 507
  151.0512 67.5 691
  152.059 82.9 849
  155.0018 11.9 121
  156.009 13.5 138
  157.0173 46.7 478
  163.0516 8.8 90
  179.0014 9.9 101
  180.0102 11.7 119
  181.0175 46.6 477
  183.0337 6.6 67
//