ACCESSION: MSBNK-Eawag-EQ361555
RECORD_TITLE: Phenylbutazone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0006-9400000000-d5012ae523568dc8e63c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0191 C3H2N- 1 52.0193 -2.93
65.0397 C5H5- 1 65.0397 -0.21
78.035 C5H4N- 1 78.0349 0.73
80.0268 C5H4O- 1 80.0268 0.83
80.0506 C5H6N- 1 80.0506 0.22
82.0662 C5H8N- 1 82.0662 0.09
83.0503 C5H7O- 1 83.0502 1.22
92.0506 C6H6N- 1 92.0506 -0.03
93.0345 C6H5O- 1 93.0346 -0.63
94.0662 C6H8N- 1 94.0662 -0.35
95.0502 C6H7O- 1 95.0502 -0.09
116.0506 C8H6N- 1 116.0506 -0.02
118.0663 C8H8N- 1 118.0662 0.65
121.0296 C7H5O2- 1 121.0295 0.72
131.0376 C8H5NO- 1 131.0377 -0.17
132.0454 C8H6NO- 1 132.0455 -1.04
132.0818 C9H10N- 1 132.0819 -0.63
142.0663 C10H8N- 1 142.0662 0.26
144.0454 C9H6NO- 1 144.0455 -0.33
155.0742 C11H9N- 1 155.074 0.79
156.0818 C11H10N- 1 156.0819 -0.47
157.0533 C10H7NO- 1 157.0533 0.11
158.0975 C11H12N- 1 158.0975 0.11
160.1133 C11H14N- 1 160.1132 0.86
166.0662 C12H8N- 1 166.0662 -0.14
168.0819 C12H10N- 1 168.0819 0.22
170.0976 C12H12N- 1 170.0975 0.22
176.1082 C11H14NO- 1 176.1081 0.52
187.0513 C10H7N2O2- 1 187.0513 -0.27
188.1084 C12H14NO- 1 188.1081 1.55
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
52.0191 85923.6 3
65.0397 57374 2
78.035 100287.5 4
80.0268 97408.2 4
80.0506 650193.1 29
82.0662 394662.2 17
83.0503 29944.3 1
92.0506 21997654 999
93.0345 63191.8 2
94.0662 51663 2
95.0502 1534170.1 69
116.0506 187072.5 8
118.0663 231140.8 10
121.0296 33020.4 1
131.0376 6782447 308
132.0454 162774.5 7
132.0818 204543.6 9
142.0663 160729.6 7
144.0454 587415.6 26
155.0742 966539.4 43
156.0818 308443.6 14
157.0533 497862.3 22
158.0975 515343.9 23
160.1133 129595.8 5
166.0662 205009.1 9
168.0819 867728.9 39
170.0976 710283.4 32
176.1082 32232.5 1
187.0513 230375.2 10
188.1084 92860.1 4
//
