ACCESSION: MSBNK-BAFG-CSL231109332
RECORD_TITLE: Methyl-tris(4-fluorophenyl)phosphonium; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-00xs-3900000000-27ded683c9928f1050dc
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  57.0184 1.5 58
  68.9743 1.8 70
  74.0184 8.1 316
  74.9818 8 312
  75.0251 4.5 175
  76.0323 1.9 74
  78.9744 2.5 97
  79.9823 5.2 202
  83.0311 2 78
  87.0236 1.7 66
  91.9811 1.4 54
  98.0156 9.8 382
  98.9801 9 351
  99.0243 3.9 152
  100.0313 1.7 66
  103.9802 1.9 74
  107.0045 1.5 58
  107.0296 2.6 101
  110.0145 1.6 62
  111.0239 1.6 62
  120.0367 1.7 66
  122.0163 4.7 183
  122.9804 2.3 89
  123.0227 5.7 222
  124.0308 2.6 101
  124.9947 25.6 999
  133.048 1.3 50
  144.0374 3.3 128
  149.0395 5.9 230
  150.0457 15.1 589
  151.0379 1.4 54
  155.0264 1.3 50
  157.0455 1.5 58
  167.0276 1.9 74
  168.0363 16.3 636
  169.0449 6.8 265
  170.0512 3.9 152
  175.0124 2 78
  179.0042 4.1 159
  180.0126 1.5 58
  187.0365 2.2 85
  188.0436 5.2 202
  196.9947 3 117
  198.0037 2.7 105
  199.0101 7.9 308
  217.0014 1.9 74
  219.0168 1.4 54
//