ACCESSION: MSBNK-Waters-WA000621
RECORD_TITLE: Tofisopam; 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$NAME: Tofisopam
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₆N₂O₄
CH$EXACT_MASS: 382.18926
CH$SMILES: COc(c3)c(OC)cc(c3)C(=N1)c(c2)c(cc(OC)c(OC)2)C(CC)C(C)=N1
CH$IUPAC: InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3
CH$LINK: CAS 22345-47-7
CH$LINK: INCHIKEY RUJBDQSFYCKFAA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3023681

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 15.840 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$SPLASH: splash10-001i-0009000000-8d0155e9ebfa6bf2bcb7
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  177 8 8
  202 8 8
  204 24 24
  217 8 8
  296 12 12
  298 39 39
  311 20 20
  313 74 74
  314 12 12
  323 8 8
  325 39 39
  326 27 27
  327 16 16
  328 12 12
  337 12 12
  339 59 59
  340 12 12
  342 149 149
  343 27 27
  352 16 16
  353 12 12
  354 82 82
  355 16 16
  367 55 55
  368 31 31
  383 999 999
  384 215 215
  385 24 24
//