ACCESSION: MSBNK-Waters-WA002517
RECORD_TITLE: Phenylbutazone; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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$LINK: CAS 50-33-9
CH$LINK: INCHIKEY VYMDGNCVAMGZFE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9021136

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 18.760 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-03di-0900000000-da8bfc92933a1d6b0dc8
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  104 357 357
  105 31 31
  106 337 337
  107 16 16
  115 12 12
  117 55 55
  118 129 129
  120 309 309
  121 16 16
  128 43 43
  130 129 129
  131 71 71
  132 255 255
  133 90 90
  134 125 125
  143 16 16
  144 39 39
  145 35 35
  146 215 215
  147 16 16
  148 35 35
  157 12 12
  160 999 999
  161 102 102
  162 251 251
  163 24 24
  172 39 39
  173 12 12
  174 98 98
  175 24 24
  182 20 20
  183 16 16
  188 106 106
  190 82 82
  194 16 16
  206 16 16
  207 12 12
  208 74 74
  209 24 24
  211 188 188
  212 43 43
  216 16 16
  233 12 12
  256 27 27
  309 192 192
  310 35 35
  315 43 43
  331 63 63
  332 12 12
//