ACCESSION: MSBNK-Waters-WA001399
RECORD_TITLE: Methysergide; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0udi-0059000000-bb2faf4c44b330e132fd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  126 12 12
  144 12 12
  182 12 12
  194 35 35
  206 20 20
  208 20 20
  211 86 86
  212 12 12
  222 435 435
  223 63 63
  224 8 8
  235 8 8
  237 259 259
  238 59 59
  239 31 31
  253 8 8
  265 35 35
  283 24 24
  293 39 39
  294 12 12
  309 8 8
  311 364 364
  312 82 82
  313 8 8
  323 39 39
  324 8 8
  336 27 27
  337 8 8
  339 12 12
  354 999 999
  355 235 235
  356 31 31
  386 8 8
//