ACCESSION: MSBNK-BAFG-CSL2311109455
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0006-5910000000-a6aca7d3a4cd56d3ac31
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  55.0289 3.3 42
  67.062 1.4 17
  69.0776 5.1 65
  77.0449 49 625
  79.0608 1.8 22
  91.0578 1.9 24
  92.0543 78.3 999
  93.0378 20 255
  93.0605 10.7 136
  94.0426 1.7 21
  94.0691 33.8 431
  95.0531 3.3 42
  97.0697 2 25
  104.0522 13.4 170
  105.037 4.8 61
  106.0315 1.1 14
  106.0682 21.6 275
  107.0524 1.2 15
  117.0605 3.9 49
  118.0665 6.2 79
  119.0738 1.5 19
  120.0469 63.8 814
  120.0823 2.4 30
  128.0525 3.7 47
  130.067 8.4 107
  131.0743 3 38
  132.0464 27.4 349
  132.0813 3.4 43
  133.0531 26.6 339
  134.0619 5.7 72
  134.0975 1.3 16
  143.074 1.8 22
  144.0459 2.4 30
  144.0825 2.8 35
  145.0908 3 38
  146.0622 19.5 248
  146.0945 1 12
  147.0695 0.9 11
  148.0774 1.4 17
  148.1147 3.4 43
  156.0828 1 12
  158.0631 1.1 14
  160.0681 3.9 49
  160.1142 27.1 345
  162.0585 1.2 15
  162.1294 9.2 117
  166.0658 4.1 52
  167.0747 1.4 17
  168.0816 2.5 31
  169.0888 1.2 15
  172.1129 1.6 20
  173.0846 1.8 22
  174.0561 6.8 86
  180.0822 1 12
  182.085 9.6 122
  183.0963 1.8 22
  184.0765 1.6 20
  186.0915 0.9 11
  188.1079 15.2 193
  190.1238 7.6 96
  193.0765 1 12
  194.0605 7 89
  200.112 1.3 16
  207.0906 4.4 56
  208.0762 0.8 10
  208.1016 3.6 45
  211.0876 27.3 348
  216.1052 1.6 20
  219.096 0.9 11
  221.1047 1.3 16
  233.1116 1.3 16
  234.0781 1 12
  234.1146 1 12
  253.1024 0.8 10
//