ACCESSION: MSBNK-Keio_Univ-KO009049
RECORD_TITLE: Methysergide; LC-ESI-IT; MS3; m/z: 354/237; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID M156
COMMENT: [MS2] KO009047

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$LINK: PUBCHEM 9408
CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N
CH$LINK: COMPTOX DTXSID2023307

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.75

MS$FOCUSED_ION: PRECURSOR_M/Z 354/237
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-0290000000-7b494a9264191379fcca
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  156.2 6.92 10
  168.1 15.53 23
  181.0 6.45 9
  182.2 13.60 20
  194.1 121.26 178
  196.1 158.62 233
  205.0 0.92 1
  206.1 242.23 355
  207.1 56.82 83
  208.1 92.50 136
  209.1 1.77 3
  220.0 2.46 4
  221.1 61.21 90
  222.1 680.70 999
  235.2 14.68 22
  236.2 4.07 6
  237.2 139.02 204
//