ACCESSION: MSBNK-Waters-WA001398
RECORD_TITLE: Methysergide; 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$NAME: Methysergide
CH$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 60 V

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

PK$SPLASH: splash10-00dr-0191000000-57bfecae3bd67336772b
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  126 27 27
  144 20 20
  167 8 8
  168 8 8
  181 16 16
  182 35 35
  194 286 286
  195 43 43
  196 63 63
  197 8 8
  204 8 8
  205 16 16
  206 74 74
  207 51 51
  208 86 86
  209 16 16
  210 8 8
  211 145 145
  212 27 27
  215 12 12
  221 43 43
  222 999 999
  223 172 172
  224 20 20
  226 8 8
  227 8 8
  234 16 16
  235 27 27
  236 16 16
  237 564 564
  238 133 133
  239 63 63
  240 12 12
  251 8 8
  253 12 12
  265 39 39
  266 8 8
  283 20 20
  293 27 27
  311 141 141
  312 27 27
  323 27 27
  336 12 12
  339 12 12
  354 247 247
  355 55 55
  356 8 8
//