ACCESSION: MSBNK-Waters-WA000461
RECORD_TITLE: Toloxatone; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-05gi-0900000000-bce088fc3c4d6ba700fe
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  103 27 27
  104 59 59
  105 86 86
  106 407 407
  107 67 67
  108 27 27
  109 137 137
  111 16 16
  115 12 12
  118 415 415
  119 59 59
  120 999 999
  121 55 55
  122 16 16
  130 153 153
  131 145 145
  132 231 231
  133 20 20
  134 161 161
  135 16 16
  144 31 31
  146 39 39
  147 51 51
  161 24 24
  166 12 12
  208 31 31
  225 12 12
  230 12 12
  246 16 16
//