ACCESSION: MSBNK-Keio_Univ-KO009048
RECORD_TITLE: Methysergide; LC-ESI-IT; MS3; m/z: 354/311; [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 1.30/0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 354/311
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00du-0290000000-88752191eba77aeb09a7
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  90.1 12.75 8
  114.1 2.75 2
  126.1 19.58 13
  144.1 31.50 20
  153.1 1.33 1
  168.1 13.33 9
  169.9 1.67 1
  181.2 17.58 11
  182.0 6.17 4
  184.1 1.67 1
  193.1 1.92 1
  194.1 758.93 486
  196.1 111.66 72
  197.1 7.83 5
  198.2 9.67 6
  201.9 10.25 7
  204.0 9.00 6
  205.2 6.50 4
  207.0 59.50 38
  209.2 17.92 11
  210.1 5.25 3
  211.1 32.08 21
  221.1 6.42 4
  222.1 1558.54 999
  223.1 9.75 6
  224.1 27.75 18
  234.1 7.17 5
  237.1 31.66 20
  238.1 557.21 357
  239.1 933.67 598
  240.0 17.58 11
  242.1 1.92 1
  245.1 1.67 1
  250.2 22.58 14
  251.2 32.16 21
  252.1 27.00 17
  265.2 69.75 45
  281.1 12.66 8
  282.2 3.67 2
  283.3 43.74 28
  293.2 433.37 278
  294.1 7.83 5
  311.2 69.91 45
//