ACCESSION: MSBNK-BAFG-CSL23111015855
RECORD_TITLE: Isopentyltriphenylphosphonium; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0zfr-4900000000-563e7f6cbbeb5f848ca9
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0217 22.2 130
  50.0132 16.8 99
  51.0208 14.3 84
  55.9785 12.4 73
  56.9866 29.1 171
  61.0052 10.1 59
  62.0129 18.9 111
  63.0205 61 359
  65.0361 25.9 152
  74.0123 16.8 99
  76.0274 15.8 93
  77.0351 13.2 77
  78.9693 11.4 67
  79.9775 47.2 278
  80.9854 59.3 349
  86.0113 9.6 56
  87.0188 17.2 101
  89.0346 69 407
  91.9771 9.2 54
  98.0106 8.5 50
  102.0424 25.5 150
  103.9766 11 64
  104.9849 9.8 57
  107.0007 169.3 999
  113.0343 26.2 154
  115.0502 74.1 437
  126.0427 70.8 417
  131.0009 23.4 138
  133.0163 13.2 77
  139.0509 61.1 360
  150.0431 70.4 415
  151.0508 114.9 677
  152.059 146.8 866
  155.0016 19.7 116
  156.0088 23.4 138
  157.0168 84.5 498
  179.0013 11.9 70
  180.0091 19.6 115
  181.0171 91.5 539
  183.0331 13.7 80
  224.0594 11.2 66
  226.0749 13.5 79
  255.033 10.2 60
//