ACCESSION: MSBNK-Waters-WA001396
RECORD_TITLE: Methysergide; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Methysergide
CH$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 90 V

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

PK$SPLASH: splash10-05fu-0890000000-75d2ea7e310fcfe321cd
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  115 16 16
  126 8 8
  129 16 16
  131 12 12
  139 8 8
  141 16 16
  144 31 31
  145 12 12
  152 118 118
  153 212 212
  154 35 35
  155 24 24
  156 8 8
  158 12 12
  164 8 8
  165 71 71
  166 59 59
  167 161 161
  168 215 215
  169 47 47
  170 35 35
  171 8 8
  177 16 16
  178 51 51
  179 102 102
  180 145 145
  181 588 588
  182 161 161
  183 43 43
  184 12 12
  190 24 24
  191 51 51
  192 165 165
  193 172 172
  194 999 999
  195 227 227
  196 262 262
  197 51 51
  198 27 27
  199 8 8
  204 102 102
  205 302 302
  206 364 364
  207 595 595
  208 208 208
  209 47 47
  210 35 35
  211 106 106
  212 24 24
  219 24 24
  220 98 98
  221 979 979
  222 713 713
  223 145 145
  224 24 24
  226 12 12
  234 27 27
  235 114 114
  236 51 51
  237 212 212
  238 47 47
  239 12 12
  249 8 8
  251 8 8
  354 137 137
  355 24 24
//