ACCESSION: MSBNK-Waters-WA002518
RECORD_TITLE: Phenylbutazone; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-08fr-0914000000-fd55214b4246aac11117
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  104 90 90
  106 35 35
  118 31 31
  120 286 286
  125 12 12
  130 43 43
  131 35 35
  132 114 114
  133 12 12
  134 51 51
  146 161 161
  147 12 12
  148 24 24
  160 764 764
  161 59 59
  162 302 302
  163 27 27
  172 39 39
  173 12 12
  174 63 63
  175 12 12
  188 247 247
  189 24 24
  190 208 208
  191 16 16
  206 31 31
  208 35 35
  209 20 20
  211 208 208
  212 39 39
  216 43 43
  253 12 12
  256 47 47
  263 12 12
  265 16 16
  281 27 27
  300 12 12
  304 12 12
  309 999 999
  310 176 176
  311 20 20
  315 35 35
  331 129 129
  332 27 27
//