ACCESSION: MSBNK-Waters-WA000619
RECORD_TITLE: Tofisopam; 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$NAME: Tofisopam
CH$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 90 V

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

PK$SPLASH: splash10-0002-0194000000-504fb85d968686cdd201
PK$NUM_PEAK: 144
PK$PEAK: m/z int. rel.int.
  107 8 8
  117 8 8
  121 12 12
  123 12 12
  131 8 8
  132 43 43
  133 16 16
  136 8 8
  138 16 16
  143 12 12
  145 20 20
  146 27 27
  147 8 8
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  149 8 8
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  158 12 12
  159 12 12
  160 82 82
  161 16 16
  162 8 8
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  189 55 55
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  217 8 8
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  223 8 8
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  384 16 16
//