ACCESSION: MSBNK-BAFG-CSL231109339
RECORD_TITLE: Methyl-tris(4-fluorophenyl)phosphonium; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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 7.52 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$SPLASH: splash10-00dj-6900000000-09c448e9586ad5569f34
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.0194 1.8 102
  68.9724 2.5 141
  74.0184 9.8 556
  74.9821 7.4 420
  75.0251 4.6 261
  76.0318 1.6 90
  78.9767 2.7 153
  79.9836 6.4 363
  81.0153 1.7 96
  83.0308 1.5 85
  85.0104 1.7 96
  86.0174 1.6 90
  87.0239 1.7 96
  91.9824 1.4 79
  92.9886 1 56
  94.022 1.4 79
  98.0152 9.5 539
  98.9804 9 510
  99.0232 4 227
  103.9816 2.2 124
  104.9911 1.1 62
  107.0056 1.2 68
  107.0293 2 113
  110.0143 1.7 96
  111.0231 1.5 85
  120.036 1.3 73
  122.0143 5 283
  122.9792 2.7 153
  123.0233 5.6 317
  124.0312 1.3 73
  124.9954 17.6 999
  127.982 1.5 85
  133.0436 0.9 51
  144.0369 3 170
  148.0314 1.1 62
  149.0367 5.2 295
  150.0471 8.3 471
  155.0277 1.1 62
  157.0444 1.5 85
  162.0277 1.5 85
  167.0328 2.2 124
  168.0373 10.8 613
  169.0452 3.9 221
  170.0558 1.6 90
  179.0016 2.1 119
  180.0122 0.9 51
  186.0268 1.2 68
  187.037 2.2 124
  188.0436 3.1 175
  196.9938 1.7 96
  198.003 1.4 79
  199.0126 3.2 181
  217.0047 1.2 68
//