ACCESSION: MSBNK-BAFG-CSL23111012605
RECORD_TITLE: Acetonyltriphenylphosphonium; 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$NAME: Acetonyltriphenylphosphonium
CH$COMPOUND_CLASS:
CH$FORMULA: C₂₁H₂₀OP⁺
CH$EXACT_MASS: 319.1246
CH$SMILES: CC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C21H20OP/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16H,17H2,1H3/q+1
CH$LINK: CAS 89196-55-4
CH$LINK: INCHIKEY JNNWBCPZJMSRRI-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 7.28 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 319.1246
MS$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$SPLASH: splash10-0udi-4910000000-15f759125901f4f6094f
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  39.0231 4.4 101
  50.0148 6.5 149
  51.0228 12.9 296
  56.9885 5.3 121
  63.0225 17.4 399
  65.0381 7.9 181
  74.0139 7.6 174
  76.03 8 183
  77.0375 9.4 215
  78.0459 3.6 82
  78.9723 4.5 103
  79.9799 15 344
  80.9875 19.8 454
  86.0125 4.3 98
  87.0214 8.5 195
  89.0367 25.3 581
  98.0128 5.4 124
  102.0443 11.1 254
  103.9791 5.8 133
  104.9876 4.5 103
  107.0027 43.5 999
  113.0371 9.6 220
  115.0526 17.4 399
  125.0375 4.7 107
  126.0453 22.9 525
  131.0035 8.4 192
  133.0194 2.7 62
  139.0533 13.2 303
  150.046 31.7 728
  151.0533 37.9 870
  152.0609 31.6 725
  155.0042 9 206
  156.012 8.3 190
  157.0192 16.3 374
  163.054 5.9 135
  179.0032 8.5 195
  180.0121 9.3 213
  181.0196 29.9 686
  187.0544 5 114
  200.0607 5.4 124
  213.0689 2.8 64
  224.0607 16.9 388
  225.0708 6.1 140
  226.0775 5.8 133
  253.0217 3.1 71
  255.0349 7.8 179
//