ACCESSION: MSBNK-Waters-WA001917
RECORD_TITLE: Meclofenoxate; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-01ox-0950000000-e17a7c3230cd2a987435
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  102 90 90
  103 16 16
  105 12 12
  107 35 35
  109 27 27
  113 90 90
  115 35 35
  118 16 16
  123 16 16
  131 380 380
  132 24 24
  133 141 141
  134 24 24
  139 8 8
  141 932 932
  142 43 43
  143 302 302
  144 12 12
  149 27 27
  150 12 12
  155 74 74
  157 20 20
  169 78 78
  171 35 35
  177 78 78
  178 494 494
  179 51 51
  182 20 20
  210 8 8
  213 999 999
  214 98 98
  215 329 329
  216 24 24
  240 8 8
  258 313 313
  259 39 39
  260 102 102
  261 8 8
//