ACCESSION: MSBNK-BAFG-CSL23111011862
RECORD_TITLE: (2-Carboxyethyl)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$NAME: (2-Carboxyethyl)triphenylphosphonium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 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$SPLASH: splash10-0zgi-3900000000-2bc057af54151a7218a0
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.9886 6.8 103
  63.0228 14.5 221
  65.0385 6.6 100
  74.0144 6.1 93
  76.0297 5.5 83
  77.0374 5.5 83
  78.972 4 61
  79.9799 17 259
  80.988 23.2 353
  87.0213 7.6 115
  89.0369 23.8 362
  102.045 10.5 160
  107.0034 65.5 999
  113.0373 8 122
  115.0534 20.3 309
  126.0452 24.9 379
  131.0041 8.3 126
  139.0535 15.5 236
  150.0457 26.7 407
  151.0537 41.1 626
  152.0615 36.4 555
  155.0047 3.5 53
  156.0117 7 106
  157.0203 22.5 343
  179.0052 5.7 86
  180.0116 8.8 134
  181.0202 31.2 475
  224.0627 5.5 83
//