ACCESSION: MSBNK-Eawag-EQ361501
RECORD_TITLE: Phenylbutazone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 11.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 309.1591
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1598
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$SPLASH: splash10-0a4i-0109000000-c3cb4b19bc15bf87c709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -2.7
71.0855 C5H11+ 1 71.0855 -0.1
77.0386 C6H5+ 1 77.0386 -0.35
92.049 C6H6N+ 1 92.0495 -4.62
93.0332 C6H5O+ 1 93.0335 -2.81
93.0573 C6H7N+ 1 93.0573 -0.33
94.065 C6H8N+ 1 94.0651 -0.8
97.0648 C6H9O+ 1 97.0648 -0.12
99.0804 C6H11O+ 1 99.0804 -0.32
120.0444 C7H6NO+ 1 120.0444 0.08
132.0444 C8H6NO+ 1 132.0444 -0.15
146.0601 C9H8NO+ 1 146.06 0.41
148.1121 C10H14N+ 1 148.1121 -0.11
160.1121 C11H14N+ 1 160.1121 0.21
162.1278 C11H16N+ 1 162.1277 0.4
172.1123 C12H14N+ 1 172.1121 1.07
188.107 C12H14NO+ 1 188.107 0.32
190.1227 C12H16NO+ 1 190.1226 0.31
200.1074 C13H14NO+ 1 200.107 2.25
211.0867 C13H11N2O+ 1 211.0866 0.71
216.1021 C13H14NO2+ 1 216.1019 0.86
253.0968 C15H13N2O2+ 1 253.0972 -1.32
263.1546 C18H19N2+ 1 263.1543 1.31
265.1698 C18H21N2+ 1 265.1699 -0.51
281.1652 C18H21N2O+ 1 281.1648 1.14
291.149 C19H19N2O+ 1 291.1492 -0.82
309.1597 C19H21N2O2+ 1 309.1598 -0.18
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
69.0697 1110984.6 1
71.0855 5804004 8
77.0386 714002.2 1
92.049 973605.2 1
93.0332 1197253.5 1
93.0573 1697185.2 2
94.065 6121375.5 8
97.0648 1395418.9 2
99.0804 922869.9 1
120.0444 31189634 44
132.0444 2265073.2 3
146.0601 1954389.6 2
148.1121 1039951.7 1
160.1121 4717818 6
162.1278 5925274.5 8
172.1123 1526289.9 2
188.107 41533180 59
190.1227 45578212 65
200.1074 748744.2 1
211.0867 38568836 55
216.1021 13889180 20
253.0968 2742536.5 3
263.1546 2629462 3
265.1698 1941997.9 2
281.1652 3032633 4
291.149 2827076.8 4
309.1597 693076672 999
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