ACCESSION: MSBNK-Waters-WA001915
RECORD_TITLE: Meclofenoxate; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Meclofenoxate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₁₆ClNO₃
CH$EXACT_MASS: 257.08187
CH$SMILES: CN(C)CCOC(=O)COc(c1)ccc(Cl)c1
CH$IUPAC: InChI=1S/C12H16ClNO3/c1-14(2)7-8-16-12(15)9-17-11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3
CH$LINK: CAS 51-68-3
CH$LINK: INCHIKEY XZTYGFHCIAKPGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9046940

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 12.780 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, 90 V

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

PK$SPLASH: splash10-03xu-0900000000-ab1ff0aa30461e9de023
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  101 43 43
  103 16 16
  105 513 513
  106 176 176
  107 74 74
  108 24 24
  109 8 8
  111 850 850
  112 27 27
  113 917 917
  114 55 55
  115 215 215
  116 102 102
  117 16 16
  118 999 999
  119 149 149
  120 27 27
  121 43 43
  122 20 20
  123 8 8
  124 12 12
  127 12 12
  129 494 494
  131 227 227
  132 16 16
  133 286 286
  134 180 180
  135 12 12
  136 8 8
  139 474 474
  140 35 35
  141 995 995
  142 67 67
  143 278 278
  145 16 16
  147 12 12
  152 376 376
  153 24 24
  154 106 106
  155 16 16
  160 8 8
  170 8 8
  178 51 51
  179 8 8
  182 24 24
  240 20 20
  258 47 47
  260 8 8
//