ACCESSION: MSBNK-Eawag-EQ361557
RECORD_TITLE: Phenylbutazone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0006-9000000000-1b11164dde00c44d0ffe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0035 C3N- 1 50.0036 -2.85
  52.0192 C3H2N- 1 52.0193 -1.4
  65.0397 C5H5- 1 65.0397 0.1
  66.0348 C4H4N- 1 66.0349 -2.01
  78.0349 C5H4N- 1 78.0349 0.22
  80.0268 C5H4O- 1 80.0268 0.33
  80.0506 C5H6N- 1 80.0506 -0.16
  90.0348 C6H4N- 1 90.0349 -1.25
  92.0506 C6H6N- 1 92.0506 0.19
  95.0502 C6H7O- 1 95.0502 -0.3
  116.0506 C8H6N- 1 116.0506 0.15
  117.0459 C7H5N2- 1 117.0458 0.75
  118.0662 C8H8N- 1 118.0662 -0.19
  131.0376 C8H5NO- 1 131.0377 -0.17
  144.0455 C9H6NO- 1 144.0455 -0.05
  166.0661 C12H8N- 1 166.0662 -0.8
  168.0815 C12H10N- 1 168.0819 -1.98
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  50.0035 24129.4 1
  52.0192 51153.8 4
  65.0397 396041.7 32
  66.0348 17375.7 1
  78.0349 114848.3 9
  80.0268 20512.6 1
  80.0506 71392.3 5
  90.0348 27284.1 2
  92.0506 12236312 999
  95.0502 91570.7 7
  116.0506 175242.7 14
  117.0459 16354.8 1
  118.0662 15046.1 1
  131.0376 218314.6 17
  144.0455 220512.4 18
  166.0661 104016.8 8
  168.0815 14799.2 1
//