ACCESSION: MSBNK-BAFG-CSL23111012612
RECORD_TITLE: Acetonyltriphenylphosphonium; 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$NAME: Acetonyltriphenylphosphonium
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 7.28 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$SPLASH: splash10-0zfr-2910000000-9f99a72a558040d4446a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  39.0234 4 55
  50.0153 4.9 68
  51.023 11.8 163
  56.9886 5.3 73
  63.0223 12.6 175
  65.0381 10.5 145
  74.0141 6.5 90
  76.0296 6.6 91
  77.0379 11.3 157
  78.0449 4.3 59
  78.9723 3.8 52
  79.9794 10.8 150
  80.9877 22.6 314
  86.0134 4.8 66
  87.021 7.5 104
  89.0367 30.5 423
  98.0134 4.8 66
  102.0448 11.6 161
  103.9799 6 83
  104.9875 4 55
  107.0031 64.3 893
  113.0369 12 166
  115.0529 31.7 440
  125.0384 4.1 56
  126.0452 31.9 443
  131.0036 12.4 172
  133.0191 7 97
  139.0534 26.7 370
  150.0457 31.5 437
  151.0537 51.2 711
  152.0618 71.9 999
  155.0051 7.8 108
  156.0129 10.7 148
  157.0201 41.2 572
  163.0531 6.1 84
  179.0045 4.2 58
  180.0128 12.5 173
  181.0196 44.7 621
  183.0355 5.7 79
  187.0548 4.9 68
  200.0624 8.5 118
  213.0693 5.9 81
  224.0623 20.7 287
  225.0704 7.3 101
  226.0787 17.3 240
  253.0177 3.8 52
  255.0355 14.2 197
  257.0517 4.2 58
//