ACCESSION: MSBNK-Keio_Univ-KO003559
RECORD_TITLE: Methysergide; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M156

CH$NAME: Methysergide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇N₃O₂
CH$EXACT_MASS: 353.21033
CH$SMILES: CCC(CO)NC(=O)C(C4)C=C(C(N(C)4)1)c(c3)c(c(cc3)2)c(cn(C)2)C1
CH$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-/m1/s1
CH$LINK: CAS 361-37-5
CH$LINK: KEGG C07199
CH$LINK: NIKKAJI J76.430B
CH$LINK: PUBCHEM SID:9408
CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N
CH$LINK: COMPTOX DTXSID2023307

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 354
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fki-0194000000-745fcdfe69851c04aeb0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  102.800 29703.0 11
  130.500 19802.0 7
  134.300 29703.0 11
  174.000 133663.5 51
  182.300 69307.0 26
  194.200 202970.5 77
  194.500 84158.5 32
  196.400 89109.0 34
  206.200 153465.5 58
  207.000 49505.0 19
  208.000 138614.0 52
  208.500 34653.5 13
  211.100 391089.5 148
  222.300 2643567.0 999
  234.500 24752.5 9
  235.600 29703.0 11
  237.200 1331684.5 503
  238.400 79208.0 30
  239.200 123762.5 47
  265.200 113861.5 43
  293.400 272277.5 103
  309.300 9901.0 4
  311.700 797030.5 301
  323.400 108911.0 41
  336.600 64356.5 24
  339.400 108911.0 41
  354.800 1742576.0 659
//