ACCESSION: MSBNK-Waters-WA002409
RECORD_TITLE: Zolmitriptan; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Zolmitriptan
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₂₁N₃O₂
CH$EXACT_MASS: 287.16338
CH$SMILES: CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3
CH$IUPAC: InChI=1S/C16H21N3O2/c1-19(2)6-5-12-9-17-15-4-3-11(8-14(12)15)7-13-10-21-16(20)18-13/h3-4,8-9,13,17H,5-7,10H2,1-2H3,(H,18,20)/t13-/m0/s1
CH$LINK: CAS 139264-25-8
CH$LINK: INCHIKEY ULSDMUVEXKOYBU-ZDUSSCGKSA-N
CH$LINK: COMPTOX DTXSID8045933

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 10.730 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$SPLASH: splash10-001l-0890000000-3d5327b080f1263a7712
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  129 12 12
  144 24 24
  146 43 43
  147 35 35
  154 27 27
  155 20 20
  156 110 110
  157 24 24
  158 12 12
  161 16 16
  165 39 39
  167 55 55
  168 16 16
  182 999 999
  183 149 149
  184 12 12
  196 12 12
  197 16 16
  198 16 16
  199 27 27
  225 16 16
  229 12 12
  232 31 31
  243 807 807
  244 137 137
  245 16 16
  247 16 16
  259 16 16
  260 12 12
  286 16 16
  288 529 529
  289 90 90
  304 24 24
  310 16 16
  320 43 43
  326 12 12
//