ACCESSION: MSBNK-Waters-WA000693
RECORD_TITLE: Progabide; 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$NAME: Progabide
CH$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 45 V

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

PK$SPLASH: splash10-0fri-0229000000-1d2332134282bc529785
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  101 8 8
  105 404 404
  106 20 20
  111 12 12
  115 8 8
  117 94 94
  119 8 8
  121 94 94
  122 8 8
  125 24 24
  127 12 12
  129 20 20
  139 12 12
  147 12 12
  158 16 16
  162 12 12
  175 86 86
  176 8 8
  216 8 8
  233 55 55
  234 8 8
  250 568 568
  251 43 43
  252 204 204
  253 20 20
  265 8 8
  266 8 8
  267 8 8
  291 20 20
  301 106 106
  302 12 12
  303 35 35
  318 925 925
  319 141 141
  320 341 341
  321 43 43
  335 999 999
  336 114 114
  337 368 368
  338 43 43
  349 8 8
  357 67 67
  358 8 8
  359 24 24
  373 8 8
  387 16 16
  398 8 8
  407 8 8
  409 27 27
  425 78 78
  426 8 8
//