ACCESSION: MSBNK-BAFG-CSL231109831
RECORD_TITLE: (3-Carboxypropyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 130 V
DATE: 2023.11.09
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$NAME: (3-Carboxypropyl)triphenylphosphonium
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₂O₂P⁺
CH$EXACT_MASS: 349.1352
CH$SMILES: c1ccc(cc1)[P+](CCCC(=O)O)(c2ccccc2)c3ccccc3
CH$IUPAC: InChI=1S/C22H21O2P/c23-22(24)17-10-18-25(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16H,10,17-18H2/p+1
CH$LINK: CAS 17857-14-6
CH$LINK: INCHIKEY WFPBWVIGMPXUGH-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 7.192 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$SPLASH: splash10-0zfr-0900000000-7cdfe018d3d90449fa4e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  65.0417 4.6 54
  79.9826 6.4 75
  80.9896 10 118
  89.0385 11.6 137
  102.0454 5.1 60
  107.0046 57.4 681
  113.0386 4.6 54
  115.0538 27.9 331
  126.0461 11.6 137
  131.0045 5.4 64
  133.0194 6.1 72
  139.0536 23.5 278
  150.0451 8.1 96
  151.0536 28.7 340
  152.0622 84.2 999
  156.0123 4.3 51
  157.0202 45.7 542
  181.0197 24.3 288
  183.0349 18 213
  226.0774 5.3 62
//