ACCESSION: MSBNK-BAFG-CSL2311109449
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-004l-9600000000-6ef8722412738b0cda8a
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  55.0274 5 38
  67.0609 1.9 14
  69.0767 2.5 19
  77.0453 129.2 999
  78.0513 1.8 13
  79.06 5.5 42
  91.0572 6.2 47
  92.0545 68.6 530
  93.0369 2.5 19
  93.0618 16.3 126
  94.0451 1.9 14
  94.0692 34.8 269
  95.0527 1.6 12
  104.0527 15.6 120
  105.0369 6.3 48
  105.0599 2.8 21
  106.0319 2.9 22
  106.0681 21.2 163
  115.0567 2.4 18
  116.0549 1.6 12
  117.0593 7.3 56
  118.0675 11.6 89
  120.0471 13.7 105
  120.0845 1.5 11
  128.0515 5.9 45
  130.0669 7.6 58
  131.0697 2.1 16
  132.0459 13.9 107
  132.0815 1.9 14
  133.0544 21 162
  134.0564 2.4 18
  140.0535 1.5 11
  143.0764 1.8 13
  144.0468 1.6 12
  144.0819 2.3 17
  146.0627 7.7 59
  156.0825 1.7 13
  159.0681 1.5 11
  160.1127 1.8 13
  166.0675 5.9 45
  167.0727 5.4 41
  168.081 2.9 22
  174.0577 1.4 10
  180.0844 1.7 13
  181.077 6 46
  182.086 13.9 107
  206.0823 2.1 16
  207.0908 2.1 16
//