ACCESSION: MSBNK-BAFG-CSL23111015853
RECORD_TITLE: Isopentyltriphenylphosphonium; LC-ESI-QTOF; MS2; 130 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$NAME: Isopentyltriphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₃H₂₆P⁺
CH$EXACT_MASS: 333.1767
CH$SMILES: CC(C)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C23H26P/c1-20(2)18-19-24(21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17,20H,18-19H2,1-2H3/q+1
CH$LINK: CAS 28322-40-9
CH$LINK: INCHIKEY QKMNVQGPFDVZTK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$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 9.314 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 333.1767
MS$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$SPLASH: splash10-0zfr-1900000000-ed45ae5cc7c6d395bddc
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  39.0218 18.5 64
  56.9866 25.9 90
  63.0204 43.1 151
  65.0358 28.6 100
  79.9776 33.9 118
  80.9854 57 199
  89.0346 70 245
  102.0423 30.2 105
  107.0007 209.7 735
  113.0349 24.3 85
  115.0503 109.3 383
  126.0427 67.4 236
  131.0007 25.4 89
  133.0159 22.7 79
  139.0509 93.4 327
  150.0427 53.9 188
  151.0509 131.2 459
  152.0591 285 999
  156.009 26.9 94
  157.0171 152.4 534
  180.0087 20.8 72
  181.017 117.9 413
  183.0327 51.1 179
  226.0745 22.2 77
  257.0488 17.4 60
//