ACCESSION: MSBNK-BAFG-CSL231109822
RECORD_TITLE: (3-Carboxypropyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0zfr-0900000000-77ac25e10920690b555d
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  80.9906 7.3 58
  89.039 8.4 67
  107.0051 62.7 502
  115.055 32.3 258
  126.0467 8.3 66
  133.0201 8.4 67
  139.0549 25 200
  151.0548 22.6 181
  152.0625 124.7 999
  157.0206 55 440
  181.0204 24.7 197
  183.0364 45.1 361
  257.0516 7.2 57
//