ACCESSION: MSBNK-Keio_Univ-KO003558
RECORD_TITLE: Methysergide; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0udi-0019000000-70311c5b91790ff22836
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  103.100 89109.0 10
  130.100 19802.0 2
  173.200 59406.0 7
  174.300 237624.0 27
  189.000 29703.0 3
  192.200 19802.0 2
  197.400 24752.5 3
  207.900 39604.0 4
  211.600 84158.5 9
  214.200 24752.5 3
  222.200 475248.0 54
  224.900 14851.5 2
  237.300 222772.5 25
  247.400 29703.0 3
  251.400 14851.5 2
  253.300 24752.5 3
  290.400 19802.0 2
  293.400 168317.0 19
  311.700 920793.0 104
  323.400 89109.0 10
  336.500 54455.5 6
  337.500 34653.5 4
  354.600 8871296.0 999
//