ACCESSION: MSBNK-BAFG-CSL23111011902
RECORD_TITLE: (4-Carboxybutyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 90 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$NAME: (4-Carboxybutyl)triphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₃H₂₄O₂P⁺
CH$EXACT_MASS: 363.1508
CH$SMILES: C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C23H23O2P/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-9,12-17H,10-11,18-19H2/p+1
CH$LINK: CAS 17814-85-6
CH$LINK: INCHIKEY CPVNCBJFUQQXSU-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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.21 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 363.1508
MS$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$SPLASH: splash10-001i-0900000000-4e71568c91409f82b0ba
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  107.0027 77.2 237
  115.0526 19.3 59
  152.0608 94.5 290
  157.0193 42.7 131
  183.035 324.8 999
  259.0669 37.5 115
//