ACCESSION: MSBNK-BAFG-CSL23111011869
RECORD_TITLE: (2-Carboxyethyl)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$NAME: (2-Carboxyethyl)triphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₁H₂₀O₂P⁺
CH$EXACT_MASS: 335.1195
CH$SMILES: C1=CC=C(C=C1)[P+](CCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H19O2P/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15H,16-17H2/p+1
CH$LINK: CAS 51114-94-4
CH$LINK: INCHIKEY FLYPZWDELZKIOY-UHFFFAOYSA-O

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 6.754 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$SPLASH: splash10-0zgi-2900000000-3c91c090eb9610fd3391
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  56.9883 3.4 68
  63.0221 6.4 129
  65.037 4.4 88
  74.0136 2.9 58
  76.0297 3.3 66
  77.0375 3.2 64
  78.9722 2.7 54
  79.9794 10.5 211
  80.9871 15.2 306
  87.0209 3.6 72
  89.0368 15.6 314
  102.0444 6.8 137
  107.0028 49.5 999
  113.037 6.5 131
  115.0526 19.9 401
  126.045 18.3 369
  131.0035 8 161
  133.0189 4.5 90
  139.0531 15.4 310
  150.046 14.4 290
  151.0533 35.4 714
  152.0611 42.1 849
  155.0032 3.3 66
  156.0114 6.7 135
  157.0195 26.1 526
  179.0033 3.4 68
  180.0121 5.7 115
  181.0191 24.9 502
  183.0345 3.9 78
  224.06 2.9 58
  226.0775 4.6 92
//