ACCESSION: MSBNK-BAFG-CSL23111011911
RECORD_TITLE: Isopropyltriphenylphosphonium; 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$NAME: Isopropyltriphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₁H₂₂P⁺
CH$EXACT_MASS: 305.1454
CH$SMILES: CC(C)[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H22P/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3/q+1
CH$LINK: CAS 24470-78-8
CH$LINK: INCHIKEY PXIMQGSMXJFQOF-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 7.721 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 305.1454
MS$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$SPLASH: splash10-0zfr-2900000000-e07d6d2b03a16b0b7d95
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  39.0235 2.8 50
  56.9882 3.7 67
  63.0224 8.6 156
  65.0381 5.3 96
  74.0138 3.8 69
  76.0297 4.5 81
  77.037 3.6 65
  78.9721 2.8 50
  79.9799 8.9 161
  80.9874 15.9 288
  87.0212 4 72
  89.0364 19 345
  102.0451 7.8 141
  103.9793 3.5 63
  107.0027 55 999
  113.0366 6.4 116
  115.0526 21.5 390
  126.0446 20.5 372
  131.0021 6.8 123
  133.0194 3.3 59
  139.0525 15.6 283
  150.0458 19.4 352
  151.0532 32.9 597
  152.0611 33.8 613
  155.003 5.3 96
  156.0118 6.4 116
  157.0192 22.2 403
  179.0025 3.9 70
  180.0119 6.5 118
  181.0199 25 454
//