ACCESSION: MSBNK-Waters-WA001397
RECORD_TITLE: Methysergide; 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$NAME: Methysergide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇N₃O₂
CH$EXACT_MASS: 353.21033
CH$SMILES: CCC(CO)NC(=O)C(C4)C=C(c31)C([H])(N(C)4)Cc(c2)c(c(ccc3)n(C)2)1
CH$IUPAC: InChI=1S/C21H27N3O2/c1-4-15(12-25)22-21(26)14-8-17-16-6-5-7-18-20(16)13(10-23(18)2)9-19(17)24(3)11-14/h5-8,10,14-15,19,25H,4,9,11-12H2,1-3H3,(H,22,26)/t14-,15-,19+/m0/s1
CH$LINK: CAS 361-37-5
CH$LINK: INCHIKEY KPJZHOPZRAFDTN-YZVOILCLSA-N

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 11.590 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$SPLASH: splash10-00di-0490000000-784104ae32e515f57973
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  126 16 16
  144 20 20
  153 24 24
  158 8 8
  165 12 12
  167 35 35
  168 43 43
  169 8 8
  170 12 12
  179 12 12
  180 8 8
  181 133 133
  182 67 67
  183 12 12
  191 12 12
  192 20 20
  193 27 27
  194 670 670
  195 110 110
  196 157 157
  197 27 27
  198 16 16
  199 8 8
  204 27 27
  205 118 118
  206 157 157
  207 278 278
  208 161 161
  209 27 27
  210 20 20
  211 133 133
  212 24 24
  220 24 24
  221 337 337
  222 999 999
  223 180 180
  224 27 27
  225 8 8
  226 20 20
  227 8 8
  234 20 20
  235 63 63
  236 39 39
  237 388 388
  238 90 90
  239 31 31
  240 8 8
  241 8 8
  251 8 8
  253 8 8
  265 12 12
  283 8 8
  311 24 24
  354 94 94
  355 20 20
//