ACCESSION: MSBNK-Eawag-EQ361552
RECORD_TITLE: Phenylbutazone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0a4i-0549000000-2907029e48d9c65ae00e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0396 C6H5- 1 77.0397 -1.09
80.0506 C5H6N- 1 80.0506 0.22
82.0662 C5H8N- 1 82.0662 -0.4
92.0505 C6H6N- 1 92.0506 -0.57
95.0502 C6H7O- 1 95.0502 -0.93
118.0662 C8H8N- 1 118.0662 -0.45
120.0454 C7H6NO- 1 120.0455 -0.48
131.0376 C8H5NO- 1 131.0377 -0.17
132.0454 C8H6NO- 1 132.0455 -0.59
132.0817 C9H10N- 1 132.0819 -1.61
144.0453 C9H6NO- 1 144.0455 -1.16
157.0533 C10H7NO- 1 157.0533 -0.21
158.0975 C11H12N- 1 158.0975 -0.21
160.1132 C11H14N- 1 160.1132 -0.02
161.0971 C11H13O- 1 161.0972 -0.67
168.0819 C12H10N- 1 168.0819 -0.14
170.0975 C12H12N- 1 170.0975 -0.14
176.108 C11H14NO- 1 176.1081 -0.55
186.0924 C12H12NO- 1 186.0924 -0.31
187.0512 C10H7N2O2- 1 187.0513 -0.38
188.1081 C12H14NO- 1 188.1081 -0.15
204.103 C12H14NO2- 1 204.103 0.23
206.0849 C14H10N2- 1 206.0849 -0.32
214.0872 C13H12NO2- 1 214.0874 -0.52
230.1057 C13H14N2O2- 1 230.1061 -1.55
250.0748 C15H10N2O2- 1 250.0748 0.22
264.1397 C18H18NO- 1 264.1394 1.22
279.1504 C18H19N2O- 1 279.1503 0.26
307.1452 C19H19N2O2- 1 307.1452 0.06
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
77.0396 102137.7 1
80.0506 118539.8 1
82.0662 1414528.1 22
92.0505 3600958.2 56
95.0502 403467 6
118.0662 80705.5 1
120.0454 270668.7 4
131.0376 17407384 271
132.0454 494715.9 7
132.0817 169280.4 2
144.0453 161882.3 2
157.0533 486018.1 7
158.0975 261823 4
160.1132 5191447.5 81
161.0971 79119.1 1
168.0819 1498670.9 23
170.0975 2167440.8 33
176.108 383531.6 5
186.0924 1135385 17
187.0512 152518.1 2
188.1081 5634186.5 88
204.103 143029.4 2
206.0849 397440 6
214.0872 553673.6 8
230.1057 340948.5 5
250.0748 463119.1 7
264.1397 188712.9 2
279.1504 29007050 453
307.1452 63944564 999
//
