ACCESSION: MSBNK-BAFG-CSL23111011899
RECORD_TITLE: (4-Carboxybutyl)triphenylphosphonium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0zfr-1900000000-8057083e3bfb1ce9a469
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  63.0221 7.8 132
  79.9797 7.2 122
  80.9872 16.6 281
  89.0364 17.5 296
  102.0442 7.5 127
  107.0026 58.9 999
  113.0366 6.6 111
  115.0526 26.4 447
  126.0448 18.3 310
  131.0032 7.5 127
  133.019 4.7 79
  139.0533 20.7 351
  150.0451 12.4 210
  151.0535 40 678
  152.0611 55.8 946
  156.0105 8 135
  157.0189 31.3 530
  181.0195 29.1 493
  183.0356 7.1 120
  226.0761 6.2 105
  257.0529 3.8 64
//