ACCESSION: MSBNK-BAFG-CSL23111011914
RECORD_TITLE: Isopropyltriphenylphosphonium; 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$NAME: Isopropyltriphenylphosphonium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 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$SPLASH: splash10-0zgi-4900000000-bbc1a964462bbd4f265e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0233 4.4 78
  50.015 3 53
  51.0227 4.3 76
  56.9888 7.1 126
  62.0142 4.2 74
  63.0226 13.7 243
  65.0376 6.3 111
  74.014 6.5 115
  76.0289 6 106
  77.0371 5 88
  78.0454 3.2 56
  78.9721 3.6 63
  79.98 16.4 291
  80.9876 20.7 367
  86.0134 3 53
  87.0205 7.2 127
  89.0365 19.6 348
  98.0121 3.9 69
  102.0441 8.8 156
  103.979 5.8 103
  104.986 3.7 65
  107.0026 56.2 999
  113.0368 6.5 115
  115.0525 13.3 236
  125.0373 2.9 51
  126.0447 18.9 335
  131.0025 7.8 138
  139.0528 9.1 161
  150.0455 24.2 430
  151.0532 28.7 510
  152.0603 21.6 383
  155.0026 7.3 129
  156.0114 5.4 95
  157.0193 12.7 225
  179.0026 6.9 122
  180.0112 8.9 158
  181.0184 21.7 385
//