ACCESSION: MSBNK-Waters-WA000691
RECORD_TITLE: Progabide; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Progabide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₆ClFN₂O₂
CH$EXACT_MASS: 334.08843
CH$SMILES: NC(=O)CCCN=C(c(c2)ccc(Cl)c2)c(c1)c(O)ccc(F)1
CH$IUPAC: InChI=1S/C17H16ClFN2O2/c18-12-5-3-11(4-6-12)17(21-9-1-2-16(20)23)14-10-13(19)7-8-15(14)22/h3-8,10,22H,1-2,9H2,(H2,20,23)/b21-17+
CH$LINK: CAS 62666-20-0
CH$LINK: INCHIKEY IBALRBWGSVJPAP-HEHNFIMWSA-N
CH$LINK: COMPTOX DTXSID00878140

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 17.000 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

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

PK$SPLASH: splash10-0udi-0892000000-db37d24989875c4726d1
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  100 55 55
  101 8 8
  103 12 12
  105 176 176
  106 8 8
  109 8 8
  110 8 8
  117 39 39
  118 47 47
  121 31 31
  125 192 192
  126 8 8
  127 35 35
  128 8 8
  129 8 8
  133 12 12
  135 8 8
  138 529 529
  139 118 118
  140 74 74
  141 20 20
  149 8 8
  158 8 8
  163 31 31
  166 27 27
  168 12 12
  170 71 71
  171 8 8
  175 8 8
  178 8 8
  179 149 149
  180 27 27
  181 16 16
  189 8 8
  198 43 43
  199 12 12
  206 8 8
  210 8 8
  214 8 8
  220 8 8
  221 20 20
  222 31 31
  223 8 8
  227 27 27
  233 31 31
  235 24 24
  237 20 20
  238 31 31
  240 8 8
  248 12 12
  250 999 999
  251 102 102
  252 353 353
  253 27 27
  261 8 8
  262 24 24
  263 8 8
  264 12 12
  265 43 43
  266 43 43
  273 8 8
  274 31 31
  276 8 8
  290 20 20
  300 16 16
  301 71 71
  302 16 16
  303 16 16
  318 114 114
  319 20 20
  320 39 39
  335 86 86
  336 12 12
  337 27 27
  357 8 8
  373 12 12
  409 12 12
  425 20 20
//