ACCESSION: MSBNK-Eawag-EQ361558
RECORD_TITLE: Phenylbutazone; LC-ESI-QFT; MS2; CE: 150; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3615

CH$NAME: Phenylbutazone
CH$NAME: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₂₀N₂O₂
CH$EXACT_MASS: 308.15248
CH$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$LINK: CHEBI 48574
CH$LINK: KEGG C07440
CH$LINK: PUBCHEM CID:4781
CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4617
CH$LINK: COMPTOX DTXSID9021136

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 307.1448
MS$FOCUSED_ION: PRECURSOR_M/Z 307.1452
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0006-9000000000-3b304315d58e9e8f6984
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.05
  52.0192 C3H2N- 1 52.0193 -1.4
  65.0397 C5H5- 1 65.0397 0.4
  66.0349 C4H4N- 1 66.0349 -0.04
  75.0241 C6H3- 1 75.024 1.15
  78.0349 C5H4N- 1 78.0349 -0.03
  90.035 C6H4N- 1 90.0349 0.86
  92.0506 C6H6N- 1 92.0506 0.51
  116.0506 C8H6N- 1 116.0506 0.32
  166.0663 C12H8N- 1 166.0662 0.59
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  50.0036 53136.7 11
  52.0192 21453 4
  65.0397 620187.6 136
  66.0349 46836 10
  75.0241 22476.7 4
  78.0349 23014.6 5
  90.035 52143.2 11
  92.0506 4542347 999
  116.0506 77077 16
  166.0663 17781.7 3
//