ACCESSION: MSBNK-Waters-WA002411
RECORD_TITLE: Zolmitriptan; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-000i-0090000000-999aae420e40810c783c
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  288 999 999
  289 161 161
  290 20 20
  320 59 59
  321 12 12
  326 16 16
//