ACCESSION: MSBNK-BAFG-CSL23111011868
RECORD_TITLE: (2-Carboxyethyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0kai-0900000000-f2350087b1e033976103
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107.003 158.3 449
  115.0527 53.6 152
  133.019 21.1 59
  139.0532 48.8 138
  151.0535 24.5 69
  152.0615 253.6 720
  157.0199 125.2 355
  181.0202 33.3 94
  183.0356 351.8 999
  257.051 23 65
//