ACCESSION: MSBNK-BAFG-CSL2311109446
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$SPLASH: splash10-01vo-4910000000-9a14879d095004d47c34
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  55.0274 2.4 35
  67.0613 1.7 25
  69.0766 4.3 63
  71.0918 1.4 20
  77.045 52.2 771
  79.0603 2.3 33
  91.0578 3.3 48
  92.0542 67.6 999
  93.0382 22 325
  93.0613 11.4 168
  94.0447 3 44
  94.0691 35.6 526
  95.0529 2.8 41
  97.0692 3.1 45
  104.0527 13 192
  105.0359 4.2 62
  105.0571 1.7 25
  106.0314 0.7 10
  106.0677 22 325
  107.0507 1 14
  115.0558 1 14
  116.052 0.8 11
  117.0599 4.1 60
  118.0669 7.9 116
  119.0754 1.8 26
  120.0465 65.2 963
  120.0825 1.1 16
  125.0628 1 14
  128.0515 4.6 67
  130.0675 8 118
  131.074 3.1 45
  132.0463 25.7 379
  132.0804 2.9 42
  133.0536 22.2 328
  134.0617 5.9 87
  134.0981 0.8 11
  143.0758 1.8 26
  144.046 1.5 22
  144.0816 2.1 31
  145.0902 2.3 33
  146.0619 19.8 292
  146.0984 1.1 16
  147.0701 0.9 13
  148.0775 2 29
  148.1141 4.4 65
  156.0832 1.1 16
  158.0618 0.7 10
  159.0687 1.1 16
  160.0634 5.9 87
  160.1132 27.5 406
  162.054 1.2 17
  162.1291 14.3 211
  166.066 4.8 70
  167.0742 2.3 33
  168.0806 2.7 39
  172.1125 3.5 51
  173.0852 1.4 20
  174.0564 7.6 112
  180.0805 0.9 13
  181.0732 1.5 22
  182.0859 10.6 156
  183.0906 2 29
  184.0734 1 14
  186.0943 1.4 20
  188.1082 31.6 466
  190.1231 22.6 333
  193.0773 0.7 10
  194.0617 4.1 60
  200.1065 2.3 33
  206.0836 1.5 22
  206.1134 0.9 13
  207.0904 4.6 67
  208.1018 3.4 50
  211.0864 39.9 589
  216.1013 5.1 75
  219.0908 1.1 16
  221.1036 0.9 13
  224.098 0.8 11
  233.1054 0.9 13
  253.0962 4.6 67
  263.1539 3.3 48
  265.1725 0.7 10
  309.1612 18.5 273
//