ACCESSION: MSBNK-Waters-WA000460
RECORD_TITLE: Toloxatone; 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$NAME: Toloxatone
CH$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 90 V

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

PK$SPLASH: splash10-067i-0900000000-8d65f6a8ad3d63230417
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  103 59 59
  104 255 255
  105 157 157
  106 682 682
  107 106 106
  108 20 20
  109 102 102
  111 27 27
  115 35 35
  117 59 59
  118 999 999
  119 121 121
  120 521 521
  122 27 27
  123 12 12
  128 39 39
  130 509 509
  131 118 118
  132 431 431
  133 55 55
  134 78 78
  136 12 12
  144 39 39
  146 27 27
  147 35 35
  152 12 12
  157 12 12
  161 12 12
  184 12 12
  208 51 51
  225 31 31
  230 24 24
  246 27 27
//