MassBank Record: KO003559

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Methysergide; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID2023307
CH$LINK: INCHIKEY KPJZHOPZRAFDTN-ZRGWGRIASA-N
CH$LINK: KEGG C07199
CH$LINK: NIKKAJI J76.430B
CH$LINK: PUBCHEM SID:9408

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.
  102.8 29703.0 11.0
  130.5 19802.0 7.0
  134.3 29703.0 11.0
  174.0 133664.0 51.0
  182.3 69307.0 26.0
  194.2 202970.0 77.0
  194.5 84158.5 32.0
  196.4 89109.0 34.0
  206.2 153466.0 58.0
  207.0 49505.0 19.0
  208.0 138614.0 52.0
  208.5 34653.5 13.0
  211.1 391090.0 148.0
  222.3 2643570.0 999.0
  234.5 24752.5 9.0
  235.6 29703.0 11.0
  237.2 1331680.0 503.0
  238.4 79208.0 30.0
  239.2 123762.0 47.0
  265.2 113862.0 43.0
  293.4 272278.0 103.0
  309.3 9901.0 4.0
  311.7 797030.0 301.0
  323.4 108911.0 41.0
  336.6 64356.5 24.0
  339.4 108911.0 41.0
  354.8 1742580.0 659.0
//