ACCESSION: MSBNK-Waters-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: 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 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
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  155 16 16
  156 24 24
  157 31 31
  158 16 16
  160 729 729
  161 71 71
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  163 12 12
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  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
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  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
//