ACCESSION: MSBNK-Athens_Univ-AU115803
RECORD_TITLE: Phenylbutazone; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 3.6 min
AC$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: splash10-0a4l-0196000000-6d31987fe09f0949a98d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
123.0616 C2H9N3O3+ 1 123.0638 -17.88
124.0692 C2H10N3O3+ 1 124.0717 -19.53
171.0828 C12H11O+ 1 171.0804 14.03
172.0877 C11[13]CH11O+ 1 172.0843 19.77
173.0947 C12H13O+ 1 173.0961 -8.12
184.0914 C13H12O+ 1 184.0883 16.84
185.0991 C13H13O+ 1 185.0961 16.3
187.1137 C13H15O+ 2 187.1117 10.69
234.0935 C16H12NO+ 1 234.0913 9.4
248.0864 C17H12O2+ 2 248.0832 13.16
260.0961 C17H12N2O+ 1 260.0944 6.46
262.0997 C18H14O2+ 2 262.0988 3.24
263.1043 C18H15O2+ 2 263.1067 -8.89
264.1142 C18H16O2+ 1 264.1145 -1.18
265.1251 C18H17O2+ 2 265.1223 10.58
266.1303 C18H18O2+ 1 266.1301 0.68
267.1337 C17[13]CH18O2+ 1 267.134 -1.24
276.1145 C19H16O2+ 1 276.1145 0.01
277.1226 C19H17O2+ 2 277.1223 0.91
278.1251 C18[13]CH17O2+ 1 278.1262 -3.92
279.1256 C18H17NO2+ 1 279.1254 0.88
280.1284 C17[13]CH17NO2+ 1 280.1293 -3.11
292.1333 C19H18NO2+ 1 292.1332 0.39
294.1485 C19H20NO2+ 1 294.1489 -1.35
295.1522 C19H21NO2+ 2 295.1567 -15.03
296.1559 C17[13]C2H20NO2+ 1 296.1561 -0.88
307.1564 C18H19N4O+ 2 307.1553 3.54
308.1545 C19H20N2O2+ 1 308.1519 8.43
309.1658 C19H21N2O2+ 1 309.1598 19.41
310.1691 C18[13]CH21N2O2+ 1 310.1637 17.41
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
123.0616 1496 19
124.0692 1384 17
171.0828 21532 278
172.0877 2968 38
173.0947 452 5
184.0914 596 7
185.0991 1200 15
187.1137 2504 32
234.0935 416 5
248.0864 604 7
260.0961 412 5
262.0997 3764 48
263.1043 668 8
264.1142 876 11
265.1251 1388 17
266.1303 30480 394
267.1337 3068 39
276.1145 4004 51
277.1226 20692 268
278.1251 3104 40
279.1256 15112 195
280.1284 2100 27
292.1333 1944 25
294.1485 57024 738
295.1522 5932 76
296.1559 428 5
307.1564 21796 282
308.1545 3440 44
309.1658 77128 999
310.1691 9124 118
//
