ACCESSION: MSBNK-Keio_Univ-KO003557
RECORD_TITLE: Methysergide; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-0009000000-5be32cb8169b3ab641d4
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  110.100 19802.0 1
  117.900 29703.0 2
  134.000 14851.5 1
  137.900 79208.0 4
  138.500 19802.0 1
  174.200 118812.0 6
  190.300 69307.0 4
  197.900 39604.0 2
  218.600 39604.0 2
  220.100 29703.0 2
  220.800 14851.5 1
  225.300 24752.5 1
  235.300 34653.5 2
  236.800 74257.5 4
  238.200 74257.5 4
  239.000 29703.0 2
  240.100 29703.0 2
  251.500 34653.5 2
  294.000 34653.5 2
  311.700 84158.5 4
  337.500 178218.0 9
  354.700 19465366.0 999
//