ACCESSION: MSBNK-BAFG-CSL2311109459
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-01vo-2920000000-d7a0bc3356ce13223d65
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  55.0292 3.1 22
  71.0919 4.7 34
  77.0447 22.9 168
  79.0607 1.5 11
  91.0588 2.2 16
  92.054 53.9 395
  93.0379 38 279
  93.0596 7.8 57
  94.0454 2.2 16
  94.0687 38.4 282
  95.0522 4.1 30
  97.0672 6.7 49
  104.0521 8.1 59
  105.037 4 29
  106.0676 17.7 130
  107.0509 2.1 15
  117.0596 2.6 19
  118.0674 4.1 30
  120.0464 136 999
  125.0629 2.4 17
  128.0515 2.1 15
  130.0657 6.8 49
  131.0738 4.1 30
  132.0464 35 257
  132.0819 2.4 17
  133.0537 16.6 121
  134.0613 6.6 48
  134.0983 1.8 13
  143.0783 1.8 13
  144.0814 2.1 15
  145.0929 1.7 12
  146.061 32.5 238
  146.093 1.7 12
  148.0787 4.1 30
  148.1127 8.2 60
  160.0646 3.5 25
  160.1135 54.8 402
  162.0555 3.5 25
  162.1288 33.2 243
  166.0678 1.7 12
  168.0803 2.3 16
  172.1139 8.8 64
  173.0855 1.4 10
  174.0559 13.3 97
  182.0844 6.4 47
  183.0932 3 22
  186.0935 2.4 17
  188.1074 85.4 627
  190.1238 55.8 409
  194.0591 8.6 63
  200.1071 4.9 35
  207.0913 3.1 22
  208.1001 4.6 33
  211.0871 93.4 686
  216.1025 11.1 81
  221.1072 2.1 15
  224.0972 1.7 12
  234.1127 1.5 11
  253.0974 8.8 64
  263.1519 9.2 67
  265.1704 2.1 15
  309.1602 24.6 180
//