ACCESSION: MSBNK-Athens_Univ-AU115804
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1158
CH$NAME: Phenylbutazone
CH$NAME: 4-butyl-1,2-diphenylpyrazolidine-3,5-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H20N2O2
CH$EXACT_MASS: 308.1524779
CH$SMILES: CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
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$LINK: KEGG
C07440
CH$LINK: PUBCHEM
CID:4781
CH$LINK: INCHIKEY
VYMDGNCVAMGZFE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4617
CH$LINK: COMPTOX
DTXSID9021136
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 309.1719
MS$FOCUSED_ION: PRECURSOR_M/Z 309.1598
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-016r-0190000000-6b839462a4e745d1fc0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0619 C2H9N3O3+ 1 123.0638 -15.44
124.0693 C2H10N3O3+ 1 124.0717 -19.34
135.0612 C3H9N3O3+ 2 135.0638 -19.48
143.0704 C10H9N+ 1 143.073 -18.17
155.0632 C10H7N2+ 1 155.0604 18.06
156.0707 C10H8N2+ 1 156.0682 16.02
157.0785 C10H9N2+ 1 157.076 15.92
167.0698 C12H9N+ 1 167.073 -19.15
169.0675 C12H9O+ 2 169.0648 15.97
170.0754 C12H10O+ 1 170.0726 16.46
171.0835 C12H11O+ 1 171.0804 18.12
172.0877 C11[13]CH11O+ 1 172.0843 19.76
183.0838 C13H11O+ 1 183.0804 18.35
184.0913 C13H12O+ 1 184.0883 16.3
185.0997 C13H13O+ 1 185.0961 19.52
187.1146 C13H15O+ 2 187.1117 15.5
193.0685 C14H9O+ 2 193.0648 19.16
195.0835 C14H11O+ 2 195.0804 15.89
206.0743 C15H10O+ 1 206.0726 8.28
207.0845 C15H11O+ 2 207.0804 19.67
208.09 C15H12O+ 1 208.0883 8.13
217.0677 C16H9O+ 2 217.0648 13.47
218.0754 C16H10O+ 2 218.0726 12.83
219.0826 C16H11O+ 1 219.0804 9.74
220.0792 C15H10NO+ 1 220.0757 15.8
221.0836 C15H11NO+ 1 221.0835 0.55
222.0953 C15H12NO+ 2 222.0913 18.01
224.1106 C15H14NO+ 2 224.107 16.33
232.079 C16H10NO+ 1 232.0757 14.14
233.0869 C16H11NO+ 2 233.0835 14.49
234.095 C16H12NO+ 2 234.0913 15.81
235.0984 C16H13NO+ 1 235.0992 -3.32
237.1055 C15H13N2O+ 2 237.1022 13.78
238.1083 C15H14N2O+ 2 238.1101 -7.21
245.0749 C16H9N2O+ 2 245.0709 16.18
247.0896 C16H11N2O+ 2 247.0866 12.14
248.0852 C17H12O2+ 2 248.0832 7.98
249.103 C16H13N2O+ 1 249.1022 2.87
250.1028 C17H14O2+ 2 250.0988 15.85
251.1142 C16H15N2O+ 2 251.1179 -14.85
252.1154 C17H16O2+ 1 252.1145 3.55
259.0894 C17H11N2O+ 2 259.0866 10.8
260.0953 C17H12N2O+ 1 260.0944 3.26
261.102 C17H13N2O+ 1 261.1022 -0.95
262.0993 C18H14O2+ 1 262.0988 1.95
263.1032 C17[13]CH14O2+ 1 263.1027 1.6
264.1138 C18H16O2+ 1 264.1145 -2.57
265.1227 C18H17O2+ 1 265.1223 1.45
266.1308 C18H18O2+ 2 266.1301 2.37
267.1335 C18H19O2+ 2 267.138 -16.55
268.1383 C16[13]C2H18O2+ 1 268.1374 3.35
275.1073 C19H15O2+ 2 275.1067 2.41
277.1221 C19H17O2+ 1 277.1223 -0.78
278.1267 C18[13]CH17O2+ 1 278.1262 1.77
279.1254 C18H17NO2+ 1 279.1254 0.24
280.1285 C18H18NO2+ 2 280.1332 -16.67
281.1297 C16[13]CH16N2O2+ 1 281.1245 18.5
291.1267 C19H17NO2+ 1 291.1254 4.67
292.1329 C19H18NO2+ 1 292.1332 -1.18
294.1468 C19H20NO2+ 2 294.1489 -6.82
295.1502 C18[13]CH20NO2+ 1 295.1528 -8.57
307.1501 C19H19N2O2+ 1 307.1441 19.53
308.154 C18[13]CH19N2O2+ 1 308.148 19.47
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
123.0619 2952 52
124.0693 1452 25
135.0612 352 6
143.0704 776 13
155.0632 2244 39
156.0707 1116 19
157.0785 664 11
167.0698 312 5
169.0675 1020 18
170.0754 1604 28
171.0835 17992 318
172.0877 3044 53
183.0838 1432 25
184.0913 896 15
185.0997 3208 56
187.1146 936 16
193.0685 404 7
195.0835 300 5
206.0743 584 10
207.0845 1188 21
208.09 404 7
217.0677 664 11
218.0754 1252 22
219.0826 636 11
220.0792 2088 36
221.0836 576 10
222.0953 372 6
224.1106 908 16
232.079 448 7
233.0869 588 10
234.095 1236 21
235.0984 1200 21
237.1055 2036 36
238.1083 444 7
245.0749 352 6
247.0896 612 10
248.0852 2332 41
249.103 1548 27
250.1028 1368 24
251.1142 568 10
252.1154 344 6
259.0894 892 15
260.0953 1384 24
261.102 1232 21
262.0993 14128 250
263.1032 2460 43
264.1138 2200 38
265.1227 4792 84
266.1308 56404 999
267.1335 6168 109
268.1383 476 8
275.1073 412 7
277.1221 14700 260
278.1267 2524 44
279.1254 43516 770
280.1285 5240 92
281.1297 384 6
291.1267 2008 35
292.1329 4044 71
294.1468 8524 150
295.1502 980 17
307.1501 6964 123
308.154 1372 24
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