ACCESSION: MSBNK-Waters-WA002408
RECORD_TITLE: Zolmitriptan; 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$NAME: Zolmitriptan
CH$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 60 V

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

PK$SPLASH: splash10-00lr-0900000000-193974ae19adf031b87c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  117 16 16
  129 39 39
  130 12 12
  141 12 12
  143 16 16
  144 20 20
  146 74 74
  147 47 47
  153 16 16
  154 149 149
  155 125 125
  156 247 247
  157 82 82
  158 27 27
  161 35 35
  165 215 215
  166 27 27
  167 396 396
  168 59 59
  170 35 35
  180 43 43
  181 43 43
  182 999 999
  183 133 133
  184 16 16
  197 16 16
  198 24 24
  199 20 20
  225 12 12
  232 12 12
  243 114 114
  244 20 20
  288 43 43
//