ACCESSION: MSBNK-BAFG-CSL2311109456
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-004i-9100000000-db4e14a4d04eb9b2fcab
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  55.0292 2.3 29
  64.0387 0.9 11
  66.054 2.7 34
  75.0316 1 12
  77.0451 77.1 999
  78.0444 2.8 36
  79.0607 1.7 22
  89.044 2.1 27
  90.05 1.3 16
  91.058 6.2 80
  92.0537 9.1 117
  93.0372 0.9 11
  93.0611 5.5 71
  94.069 6.1 79
  104.0513 4.5 58
  106.0682 1.5 19
  115.0564 1.9 24
  117.0583 2.3 29
  118.067 3.5 45
  127.0555 0.9 11
  128.0554 1.9 24
  130.0665 1.6 20
  139.0547 1.3 16
  140.0512 1.1 14
  166.0657 1 12
  167.0743 1.3 16
  181.0753 3 38
  205.0734 0.8 10
//