ACCESSION: MSBNK-Waters-WA000690
RECORD_TITLE: Progabide; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Progabide
CH$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 90 V

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

PK$SPLASH: splash10-000i-0930000000-a6de3c11a674f9d5b482
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  100 35 35
  103 27 27
  105 82 82
  110 98 98
  111 24 24
  115 12 12
  118 137 137
  121 16 16
  123 8 8
  125 212 212
  126 12 12
  127 43 43
  128 16 16
  129 8 8
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  138 999 999
  139 137 137
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  425 27 27
//