ACCESSION: MSBNK-BAFG-CSL231109817
RECORD_TITLE: (3-Carboxypropyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-03e9-0792000000-ef8ec3e840d2b3def533
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.0037 14.5 69
  108.0126 67 322
  183.0364 207.5 999
  184.043 25.2 121
  185.0516 57.6 277
  261.0833 105.9 509
  262.0912 89.8 432
  263.0978 114.5 551
  275.0985 68.4 329
  289.1144 43 207
  349.1367 128.2 617
//