ACCESSION: MSBNK-Waters-WA002407
RECORD_TITLE: Zolmitriptan; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-066r-0900000000-da86a3b359d5ada55a41
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  115 59 59
  116 16 16
  117 71 71
  118 12 12
  119 12 12
  120 31 31
  127 20 20
  128 86 86
  129 165 165
  130 67 67
  140 12 12
  141 51 51
  142 31 31
  143 59 59
  144 39 39
  145 20 20
  146 137 137
  147 39 39
  153 90 90
  154 337 337
  155 286 286
  156 646 646
  157 247 247
  158 55 55
  161 43 43
  165 458 458
  166 71 71
  167 999 999
  168 145 145
  169 24 24
  170 43 43
  172 12 12
  180 118 118
  181 172 172
  182 588 588
  183 78 78
  184 12 12
  196 12 12
  197 12 12
  198 16 16
  243 24 24
  288 39 39
//