ACCESSION: MSBNK-Waters-WA001916
RECORD_TITLE: Meclofenoxate; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0006-0900000000-373a1d6d3fd261bd9ba6
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  101 8 8
  102 20 20
  105 125 125
  106 20 20
  107 59 59
  108 16 16
  111 114 114
  113 498 498
  114 16 16
  115 114 114
  116 27 27
  118 180 180
  119 55 55
  120 12 12
  121 8 8
  123 8 8
  127 20 20
  129 82 82
  131 78 78
  132 24 24
  133 196 196
  134 94 94
  139 63 63
  141 999 999
  142 71 71
  143 325 325
  144 16 16
  145 12 12
  147 8 8
  149 16 16
  152 47 47
  154 12 12
  155 27 27
  157 8 8
  169 24 24
  177 12 12
  178 282 282
  179 31 31
  182 20 20
  213 71 71
  214 12 12
  215 20 20
  258 27 27
//