ACCESSION: MSBNK-BAFG-CSL23111014969
RECORD_TITLE: (Ethoxycarbonylmethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-0zgi-2900000000-8c17c20ecb1446f2fc59
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0212 12.5 88
  56.9867 15 105
  62.0127 8 56
  63.0205 30.6 215
  65.0362 14.9 104
  74.0122 12 84
  76.0273 12.2 85
  77.0355 14.8 104
  78.97 8.6 60
  79.9776 29 204
  80.9856 41.6 293
  87.019 11.3 79
  89.0344 51.6 363
  102.0429 23.2 163
  107.0009 136.8 963
  113.0347 19.8 139
  115.0503 63.7 448
  126.0429 50.2 353
  131.0009 18.3 128
  133.0167 11.1 78
  139.0506 60.2 424
  150.0432 41.6 293
  151.0508 92.1 648
  152.0591 141.8 999
  155.0013 10.4 73
  156.0093 18 126
  157.017 82.6 581
  163.0521 9.4 66
  165.0663 9.2 64
  179.0001 9.4 66
  180.0093 11.6 81
  181.0174 78.3 551
  183.0327 20.5 144
  226.0752 11.8 83
//