ACCESSION: MSBNK-BAFG-CSL2311109453
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; 50 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$NAME: Phenylbutazone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₉H₂₀N₂O₂
CH$EXACT_MASS: 308.1525
CH$SMILES: CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3
CH$LINK: CAS 50-33-9
CH$LINK: INCHIKEY VYMDGNCVAMGZFE-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 13.103 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 309.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-002f-9800000000-e2548b3eb4e022e20619
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  55.0286 3.6 38
  69.0774 3.4 36
  77.0455 92.8 999
  79.0599 3.1 33
  91.0589 3.4 36
  92.0542 77.1 829
  93.0376 4.2 45
  93.0607 13.4 144
  94.0451 2.1 22
  94.0694 36.6 394
  95.0534 2.4 25
  97.0679 1.1 11
  104.0525 16.3 175
  105.0373 5.8 62
  105.0601 1.4 15
  106.034 1.6 17
  106.0683 22.4 241
  107.0513 1 10
  115.0546 1.6 17
  116.0531 1 10
  117.06 5.7 61
  118.0669 7.8 83
  119.0755 2 21
  120.0463 27.1 291
  120.0832 1.9 20
  128.0512 5.4 58
  130.0671 8.6 92
  131.0767 2 21
  132.0468 23.4 251
  132.0796 3.2 34
  133.0536 25.4 273
  134.0603 4.3 46
  143.0754 2.3 24
  144.0446 2.2 23
  144.0824 2.8 30
  145.0889 2.6 27
  146.0608 12.4 133
  148.1142 1.4 15
  156.0842 1 10
  159.0687 1.5 16
  160.0744 1.3 13
  160.1128 8.2 88
  162.129 2.3 24
  166.0651 6.8 73
  167.0749 3 32
  168.0831 2.3 24
  169.088 1.4 15
  174.0566 3.2 34
  181.0762 1.9 20
  182.0852 12.3 132
  183.095 1.2 12
  188.107 1.7 18
  194.0631 2.9 31
  206.0859 1.5 16
  207.0912 4.6 49
  208.1034 1.2 12
  211.0869 6.3 67
  233.1055 1.4 15
//