ACCESSION: MSBNK-BAFG-CSL231109342
RECORD_TITLE: Methyl-tris(4-fluorophenyl)phosphonium; LC-ESI-QTOF; MS2; 110 V
DATE: 2023.11.09
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$NAME: Methyl-tris(4-fluorophenyl)phosphonium
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₉H₁₅F₃P⁺
CH$EXACT_MASS: 331.0858
CH$SMILES: C[P+](c1ccc(F)cc1)(c2ccc(F)cc2)c3ccc(F)cc3
CH$IUPAC: InChI=1S/C19H15F3P/c1-23(17-8-2-14(20)3-9-17,18-10-4-15(21)5-11-18)19-12-6-16(22)7-13-19/h2-13H,1H3/q+1
CH$LINK: CAS 18606-51-4
CH$LINK: INCHIKEY RLZPVXZQPHPWED-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 7.52 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 331.0858
MS$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$SPLASH: splash10-0g4j-1900000000-54fbb7da4c6ac555f2cb
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  68.9738 2.1 52
  74.0176 5.2 129
  74.981 6.2 154
  75.025 2.8 69
  79.9823 5.5 136
  83.0298 2.3 57
  98.0133 4.3 106
  98.9778 6.5 161
  107.0027 2.2 54
  123.022 3.1 77
  124.0291 3.1 77
  124.9947 40.2 999
  126.0009 2.5 62
  126.046 2 49
  133.0435 4.9 121
  144.0364 3.6 89
  149.0369 11.1 275
  150.0459 40.1 996
  151.0531 7.7 191
  157.0444 3 74
  168.0367 14.2 352
  169.0442 15.3 380
  170.0526 16.6 412
  175.0089 6.6 164
  179.0035 5 124
  181.0193 5.8 144
  187.0343 2.3 57
  188.0437 18.8 467
  192.9995 6.3 156
  198.0049 3.4 84
  199.0105 22.9 569
  201.0251 2.7 67
  219.0158 16 397
//