MassBank Record: WA002516



 Phenylbutazone; LC-ESI-Q; MS; POS; 75 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002516
RECORD_TITLE: Phenylbutazone; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Phenylbutazone CH$COMPOUND_CLASS: N/A CH$FORMULA: C19H20N2O2 CH$EXACT_MASS: 308.15248 CH$SMILES: CCCCC(C(=O)1)C(=O)N(c(c3)cccc3)N(c(c2)cccc2)1 CH$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$LINK: CAS 50-33-9
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 18.760 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-11pi-0900000000-849e20fd6ebc351b81e8 PK$NUM_PEAK: 67 PK$PEAK: m/z int. rel.int. 101 39 39 104 999 999 105 180 180 106 639 639 107 39 39 108 12 12 115 47 47 116 16 16 117 184 184 118 423 423 119 47 47 120 243 243 121 16 16 123 12 12 128 149 149 130 290 290 131 98 98 132 329 329 133 200 200 134 145 145 135 12 12 142 12 12 143 35 35 144 86 86 145 51 51 146 188 188 147 20 20 148 27 27 155 16 16 156 24 24 157 31 31 158 16 16 160 729 729 161 71 71 162 118 118 163 12 12 166 24 24 167 20 20 168 24 24 169 27 27 170 16 16 172 24 24 173 20 20 174 78 78 175 47 47 180 27 27 182 74 74 183 16 16 184 90 90 188 43 43 189 12 12 190 35 35 194 27 27 195 20 20 207 47 47 208 82 82 209 20 20 211 141 141 212 31 31 221 16 16 233 24 24 234 24 24 247 12 12 291 12 12 309 71 71 315 55 55 331 31 31 //