ACCESSION: MSBNK-Waters-WA002909
RECORD_TITLE: N-Desmethylmirtazapine; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: N-Desmethylmirtazapine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₇N₃
CH$EXACT_MASS: 251.14225
CH$SMILES: c(c4)cc(C1)c(n4)N(C3)C([H])(CNC3)c(c2)c(ccc2)1
CH$IUPAC: InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1
CH$LINK: CAS 61337-68-6
CH$LINK: INCHIKEY FGLAMNFOHWVQOH-OAHLLOKOSA-N
CH$LINK: COMPTOX DTXSID001009942

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 11.600 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$SPLASH: splash10-0002-0940000000-9d509e3a3025a8adf7c8
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  107 16 16
  110 12 12
  115 24 24
  121 16 16
  134 12 12
  158 12 12
  165 27 27
  167 35 35
  168 16 16
  180 55 55
  181 12 12
  182 78 78
  192 24 24
  194 24 24
  195 999 999
  196 121 121
  197 24 24
  206 12 12
  207 31 31
  209 313 313
  210 31 31
  220 12 12
  221 16 16
  223 47 47
  235 86 86
  236 16 16
  250 12 12
  252 208 208
  253 35 35
//