ACCESSION: MSBNK-Waters-WA000462
RECORD_TITLE: Toloxatone; 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$NAME: Toloxatone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₃NO₃
CH$EXACT_MASS: 207.08954
CH$SMILES: OCC(O2)CN(C(=O)2)c(c1)cc(C)cc1
CH$IUPAC: InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
CH$LINK: CAS 29218-27-7
CH$LINK: INCHIKEY MXUNKHLAEDCYJL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40865478

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 13.590 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$SPLASH: splash10-00di-0900000000-1c5c3c9ec6ad0527065b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  106 149 149
  107 20 20
  108 20 20
  109 55 55
  118 125 125
  120 999 999
  121 31 31
  131 71 71
  132 51 51
  134 215 215
  135 12 12
  146 74 74
  147 35 35
  152 20 20
  161 16 16
  164 12 12
  208 47 47
//