ACCESSION: MSBNK-BAFG-CSL231109329
RECORD_TITLE: Methyl-tris(4-fluorophenyl)phosphonium; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 7.52 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$SPLASH: splash10-00di-9800000000-4eed9ae2d160b51f4e91
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  57.0193 3.3 270
  68.9742 1.7 139
  74.0176 12.2 999
  74.9818 7 573
  75.0251 4.6 376
  78.9749 3.9 319
  79.9835 6.9 565
  81.0149 1.9 155
  83.0308 1.1 90
  85.0089 0.8 65
  86.0152 1.5 122
  87.0229 1.5 122
  91.9823 1.2 98
  92.9941 0.8 65
  94.0226 1.3 106
  98.0151 11.4 933
  98.9798 7.4 605
  99.0227 3.6 294
  103.9815 2 163
  104.9901 0.8 65
  107.0294 1.5 122
  110.0149 1.9 155
  111.0215 1.3 106
  120.0354 1.4 114
  122.0146 6.2 507
  122.981 1.8 147
  123.0225 4.2 343
  124.9946 11.6 949
  127.9822 1.4 114
  133.0417 0.6 49
  144.0365 2.6 212
  148.0303 0.7 57
  149.039 3 245
  150.0468 3.2 262
  157.0418 1.2 98
  162.0261 0.7 57
  167.0285 1.9 155
  168.0364 8.7 712
  169.043 1.6 131
  179.0036 1.8 147
  186.0292 1.2 98
  187.0388 0.9 73
  188.0432 1.2 98
  196.996 1.7 139
  198.0027 1.1 90
  199.0094 1.6 131
//