ACCESSION: MSBNK-Waters-WA000692
RECORD_TITLE: Progabide; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0uxr-0697000000-f77b00b26dc01341ef5a
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  100 51 51
  101 16 16
  103 8 8
  105 313 313
  106 16 16
  111 12 12
  115 20 20
  117 184 184
  118 12 12
  119 12 12
  121 114 114
  125 125 125
  127 20 20
  128 8 8
  129 12 12
  138 67 67
  139 78 78
  140 8 8
  141 20 20
  158 27 27
  162 8 8
  163 39 39
  165 8 8
  166 12 12
  170 16 16
  175 59 59
  177 8 8
  179 20 20
  180 20 20
  189 8 8
  198 16 16
  206 12 12
  210 16 16
  216 8 8
  221 12 12
  222 27 27
  233 63 63
  235 20 20
  237 8 8
  238 20 20
  250 999 999
  251 82 82
  252 364 364
  253 24 24
  262 8 8
  265 55 55
  266 47 47
  267 8 8
  273 8 8
  274 20 20
  276 8 8
  286 8 8
  290 20 20
  291 8 8
  300 16 16
  301 223 223
  302 43 43
  303 63 63
  318 615 615
  319 74 74
  320 215 215
  321 27 27
  335 141 141
  336 12 12
  337 47 47
  357 20 20
  359 8 8
  373 8 8
  409 27 27
  425 27 27
//