ACCESSION: MSBNK-BAFG-CSL23111015861
RECORD_TITLE: Isopentyltriphenylphosphonium; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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$SPLASH: splash10-0zfr-0900000000-e2eee5c2be9a5517fb27
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  63.0203 31.8 60
  79.9776 30.8 59
  80.9855 54.3 104
  89.0346 70.7 135
  107.0007 285.2 546
  115.0505 170.5 326
  126.0428 69.6 133
  131.0007 28.9 55
  133.0164 38.8 74
  139.051 139.3 266
  150.0432 44.9 86
  151.0508 152.6 292
  152.0593 521.3 999
  157.0172 272.1 521
  181.0173 135.8 260
  183.0329 164.1 314
  226.0742 34.8 66
  257.0476 35.1 67
//