ACCESSION: MSBNK-BAFG-CSL23111011915
RECORD_TITLE: Isopropyltriphenylphosphonium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0zir-7900000000-3a67889a8bd8010d42cc
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  39.0232 7 152
  50.0152 5 109
  51.0231 5.5 119
  56.9888 8.1 176
  62.015 5.4 117
  63.0225 16.8 366
  65.0379 6.1 133
  74.0145 8.1 176
  76.0303 6.1 133
  77.0376 5.4 117
  78.0454 2.8 61
  78.9725 3.9 85
  79.9798 18.2 396
  80.9877 26.1 569
  86.0135 5.5 119
  87.0209 8.3 181
  89.0367 15.1 329
  98.0138 6.1 133
  102.0449 7.1 154
  103.9795 6.9 150
  104.9871 4.2 91
  107.0031 45.8 999
  113.0376 5.8 126
  115.0535 7.3 159
  125.0366 3.1 67
  126.0451 14 305
  131.0046 6.1 133
  139.0533 5.2 113
  150.0451 22 479
  151.054 19.2 418
  152.0612 9.7 211
  155.0036 7.1 154
  156.0117 4.7 102
  157.0202 6.4 139
  179.0044 7.1 154
  180.0111 8.4 183
  181.02 14 305
//