ACCESSION: MSBNK-Eawag-EQ361556
RECORD_TITLE: Phenylbutazone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0006-9100000000-2af914d40adc6817f026
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0192 C3H2N- 1 52.0193 -2.36
65.0396 C5H5- 1 65.0397 -0.37
78.035 C5H4N- 1 78.0349 0.48
80.0268 C5H4O- 1 80.0268 0.96
80.0506 C5H6N- 1 80.0506 0.09
82.0662 C5H8N- 1 82.0662 0.21
92.0506 C6H6N- 1 92.0506 -0.03
95.0502 C6H7O- 1 95.0502 -0.4
102.0349 C7H4N- 1 102.0349 -0.61
116.0506 C8H6N- 1 116.0506 0.06
118.0663 C8H8N- 1 118.0662 0.91
131.0376 C8H5NO- 1 131.0377 -0.32
132.0453 C8H6NO- 1 132.0455 -1.72
133.0407 C7H5N2O- 1 133.0407 -0.5
142.0662 C10H8N- 1 142.0662 -0.09
144.0455 C9H6NO- 1 144.0455 0.09
155.0741 C11H9N- 1 155.074 0.47
156.0819 C11H10N- 1 156.0819 -0.08
157.0532 C10H7NO- 1 157.0533 -0.84
158.0973 C11H12N- 1 158.0975 -1.73
166.0661 C12H8N- 1 166.0662 -0.44
168.0819 C12H10N- 1 168.0819 0.4
170.0976 C12H12N- 1 170.0975 0.39
187.0511 C10H7N2O2- 1 187.0513 -0.97
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
52.0192 62028.9 2
65.0396 109772.9 5
78.035 149385.4 7
80.0268 114012.3 5
80.0506 308604.1 14
82.0662 147782.5 6
92.0506 21176470 999
95.0502 800569.4 37
102.0349 27220.5 1
116.0506 195163.5 9
118.0663 104906.8 4
131.0376 2346744 110
132.0453 52738.9 2
133.0407 31452.4 1
142.0662 109135.6 5
144.0455 457592.2 21
155.0741 226570.6 10
156.0819 184718.6 8
157.0532 90687.2 4
158.0973 119857 5
166.0661 203887 9
168.0819 321601.6 15
170.0976 101278.8 4
187.0511 30624.1 1
//
