ACCESSION: MSBNK-Waters-WA000696
RECORD_TITLE: Progabide; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-0f89-0149100000-bcd67cb5d34fddc71b16
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
  104 8 8
  108 8 8
  109 12 12
  113 12 12
  123 8 8
  125 8 8
  127 12 12
  135 8 8
  137 12 12
  142 16 16
  145 8 8
  151 8 8
  155 8 8
  157 8 8
  159 16 16
  166 8 8
  184 8 8
  198 16 16
  199 12 12
  220 8 8
  233 8 8
  238 8 8
  240 8 8
  245 8 8
  250 423 423
  252 149 149
  254 8 8
  265 8 8
  268 8 8
  274 8 8
  277 8 8
  279 12 12
  281 8 8
  283 12 12
  307 8 8
  309 12 12
  318 12 12
  320 8 8
  333 999 999
  334 51 51
  335 168 168
  336 43 43
  340 8 8
  347 8 8
  363 8 8
  368 8 8
  369 24 24
  371 16 16
  379 16 16
  383 8 8
  390 8 8
  393 8 8
  396 8 8
  398 8 8
  399 8 8
  400 8 8
  405 8 8
  409 12 12
  412 8 8
  423 8 8
  428 12 12
  432 12 12
  438 27 27
  446 8 8
  452 8 8
  455 8 8
  459 8 8
  467 8 8
  471 8 8
  473 8 8
  478 8 8
  485 8 8
  489 12 12
  500 8 8
  504 8 8
  518 8 8
  523 12 12
//