ACCESSION: MSBNK-Athens_Univ-AU115805
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; CE: 50 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 50 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 309.1716
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: splash10-00vi-0290000000-c78339fd5994808afb08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0616 C2H9N3O3+ 2 123.0638 -18.07
124.0712 C2H10N3O3+ 1 124.0717 -4.03
135.0612 C3H9N3O3+ 2 135.0638 -19.31
142.059 C5H8N3O2+ 2 142.0611 -14.51
143.0665 C5H9N3O2+ 2 143.0689 -16.68
144.0741 C5H10N3O2+ 2 144.0768 -18.09
145.0781 C9H9N2+ 1 145.076 14.48
154.0546 C10H6N2+ 1 154.0525 13.63
155.0627 C10H7N2+ 1 155.0604 14.83
156.0702 C10H8N2+ 1 156.0682 12.81
157.0781 C10H9N2+ 1 157.076 13.37
158.0863 C10H10N2+ 1 158.0838 15.81
159.0894 C10H11N2+ 1 159.0917 -14.46
166.0542 C11H6N2+ 1 166.0525 10.24
167.0627 C11H7N2+ 1 167.0604 13.77
168.0705 C11H8N2+ 1 168.0682 13.68
169.067 C12H9O+ 2 169.0648 13.01
170.0746 C12H10O+ 1 170.0726 11.76
171.0825 C12H11O+ 1 171.0804 12.27
172.087 C11[13]CH11O+ 1 172.0843 15.69
179.0525 C13H7O+ 1 179.0491 18.96
180.0709 C12H8N2+ 2 180.0682 15
181.0786 C12H9N2+ 1 181.076 14.01
182.0803 C12H10N2+ 2 182.0838 -19.22
183.0827 C13H11O+ 2 183.0804 12.56
184.091 C13H12O+ 1 184.0883 14.69
185.0989 C13H13O+ 1 185.0961 15.13
186.0944 C12H12NO+ 2 186.0913 16.66
192.06 C14H8O+ 2 192.057 15.62
193.0678 C14H9O+ 1 193.0648 15.43
194.0726 C14H10O+ 1 194.0726 0.08
195.0843 C14H11O+ 2 195.0804 19.79
196.0845 C14H12O+ 1 196.0883 -19.19
196.0915 C14H12O+ 2 196.0883 16.32
197.0985 C14H13O+ 1 197.0961 12.26
205.0686 C15H9O+ 2 205.0648 18.56
206.0748 C15H10O+ 1 206.0726 10.72
207.0837 C15H11O+ 2 207.0804 15.61
208.0872 C15H12O+ 1 208.0883 -5.33
209.0929 C15H13O+ 2 209.0961 -15.3
209.0991 C15H13O+ 2 209.0961 14.59
210.0949 C14H12NO+ 2 210.0913 17.14
217.0679 C16H9O+ 2 217.0648 14.2
218.075 C16H10O+ 1 218.0726 10.78
219.0721 C15H9NO+ 2 219.0679 19.32
220.0789 C15H10NO+ 1 220.0757 14.44
221.0838 C14[13]CH10NO+ 1 221.0796 19.17
222.0917 C15H12NO+ 1 222.0913 1.5
223.1014 C15H13NO+ 1 223.0992 10.16
224.1102 C15H14NO+ 1 224.107 14.43
225.1144 C15H15NO+ 1 225.1148 -1.97
232.0786 C16H10NO+ 1 232.0757 12.47
233.0847 C16H11NO+ 1 233.0835 4.99
234.0942 C16H12NO+ 1 234.0913 12.12
235.0955 C16H13NO+ 2 235.0992 -15.74
236.0903 C15H12N2O+ 2 236.0944 -17.38
236.1045 C16H14NO+ 1 236.107 -10.72
237.1048 C15H13N2O+ 1 237.1022 10.71
238.1079 C14[13]CH13N2O+ 1 238.1061 7.28
245.0741 C16H9N2O+ 2 245.0709 12.75
246.0788 C16H10N2O+ 1 246.0788 -0.03
247.0884 C16H11N2O+ 1 247.0866 7.39
248.0856 C17H12O2+ 2 248.0832 9.63
249.1034 C16H13N2O+ 1 249.1022 4.68
250.1012 C17H14O2+ 2 250.0988 9.35
251.1198 C16H15N2O+ 1 251.1179 7.57
252.1173 C17H16O2+ 2 252.1145 11.15
259.0891 C17H11N2O+ 2 259.0866 9.53
260.0958 C17H12N2O+ 1 260.0944 5.24
261.0927 C18H13O2+ 2 261.091 6.41
262.0997 C18H14O2+ 2 262.0988 3.38
263.1034 C17[13]CH14O2+ 1 263.1027 2.65
264.1138 C18H16O2+ 1 264.1145 -2.44
265.1234 C18H17O2+ 2 265.1223 4.25
266.1306 C18H18O2+ 1 266.1301 1.61
267.1344 C17[13]CH18O2+ 1 267.134 1.55
274.0988 C19H14O2+ 1 274.0988 -0.29
275.1061 C19H15O2+ 1 275.1067 -1.96
276.1148 C19H16O2+ 2 276.1145 1.15
277.1187 C18[13]CH16O2+ 1 277.1184 1.06
278.1213 C18H16NO2+ 2 278.1176 13.41
279.1256 C18H17NO2+ 1 279.1254 0.64
280.1268 C17[13]CH17NO2+ 1 280.1293 -8.81
291.1252 C19H17NO2+ 1 291.1254 -0.62
292.1332 C19H18NO2+ 1 292.1332 0.14
293.1405 C19H19NO2+ 1 293.141 -1.64
294.1438 C18[13]CH19NO2+ 1 294.1449 -3.85
307.1575 C18H19N4O+ 2 307.1553 7
PK$NUM_PEAK: 88
PK$PEAK: m/z int. rel.int.
123.0616 3456 144
124.0712 596 24
135.0612 424 17
142.059 676 28
143.0665 1600 66
144.0741 3284 137
145.0781 396 16
154.0546 4784 199
155.0627 1896 79
156.0702 2492 104
157.0781 2408 100
158.0863 2032 84
159.0894 416 17
166.0542 372 15
167.0627 940 39
168.0705 568 23
169.067 1836 76
170.0746 1820 76
171.0825 7380 308
172.087 948 39
179.0525 308 12
180.0709 1188 49
181.0786 716 29
182.0803 604 25
183.0827 2276 95
184.091 1100 45
185.0989 2588 108
186.0944 716 29
192.06 1232 51
193.0678 3056 127
194.0726 568 23
195.0843 1548 64
196.0845 512 21
196.0915 468 19
197.0985 348 14
205.0686 1276 53
206.0748 1588 66
207.0837 4216 176
208.0872 724 30
209.0929 408 17
209.0991 368 15
210.0949 996 41
217.0679 1176 49
218.075 1184 49
219.0721 772 32
220.0789 8320 347
221.0838 1344 56
222.0917 936 39
223.1014 940 39
224.1102 3824 159
225.1144 520 21
232.0786 1624 67
233.0847 884 36
234.0942 4316 180
235.0955 1904 79
236.0903 712 29
236.1045 548 22
237.1048 6908 288
238.1079 804 33
245.0741 1588 66
246.0788 488 20
247.0884 1072 44
248.0856 4380 183
249.1034 4056 169
250.1012 2932 122
251.1198 1488 62
252.1173 552 23
259.0891 3100 129
260.0958 1240 51
261.0927 2316 96
262.0997 12688 530
263.1034 3096 129
264.1138 4220 176
265.1234 3888 162
266.1306 23904 999
267.1344 2888 120
274.0988 696 29
275.1061 528 22
276.1148 13636 569
277.1187 3280 137
278.1213 1188 49
279.1256 17060 712
280.1268 2752 115
291.1252 2188 91
292.1332 1228 51
293.1405 7524 314
294.1438 1344 56
307.1575 416 17
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