ACCESSION: MSBNK-Waters-WA000695
RECORD_TITLE: Progabide; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-000i-0009000000-a0749e5ad8daefb4ad61
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  335 999 999
  336 145 145
  337 353 353
  338 43 43
  357 12 12
  373 20 20
  375 8 8
  387 47 47
  404 31 31
  405 8 8
  425 24 24
  426 8 8
  455 8 8
//