ACCESSION: MSBNK-Waters-WA002908
RECORD_TITLE: N-Desmethylmirtazapine; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0002-0920000000-f2a35f7d0b2eb1ae722d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  105 35 35
  107 35 35
  110 51 51
  115 110 110
  116 16 16
  117 35 35
  119 27 27
  121 27 27
  129 16 16
  130 35 35
  131 39 39
  132 16 16
  133 27 27
  141 16 16
  152 24 24
  153 20 20
  158 12 12
  165 71 71
  166 20 20
  167 106 106
  168 55 55
  169 12 12
  178 24 24
  179 12 12
  180 168 168
  181 55 55
  182 90 90
  183 12 12
  191 12 12
  192 55 55
  193 20 20
  194 180 180
  195 999 999
  196 118 118
  197 27 27
  206 31 31
  207 67 67
  208 20 20
  209 360 360
  210 39 39
  218 12 12
  219 43 43
  220 20 20
  221 39 39
  223 39 39
  233 12 12
  235 47 47
  236 12 12
  252 74 74
  253 12 12
//