ACCESSION: MSBNK-Keio_Univ-KO003560
RECORD_TITLE: Methysergide; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00di-0290000000-f50cd09c1120fca98280
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  72.500 14851.5 7
  89.800 19802.0 9
  98.900 34653.5 16
  102.900 14851.5 7
  148.900 14851.5 7
  168.400 19802.0 9
  173.600 24752.5 11
  182.200 84158.5 39
  194.200 841585.0 389
  196.400 143564.5 66
  205.100 54455.5 25
  206.300 222772.5 103
  207.200 242574.5 112
  208.000 212871.5 98
  211.300 272277.5 126
  221.300 326733.0 151
  222.300 2163368.5 999
  223.700 34653.5 16
  234.200 34653.5 16
  235.500 89109.0 41
  237.300 851486.0 393
  238.000 59406.0 27
  239.300 54455.5 25
  239.700 14851.5 7
  265.300 64356.5 30
  283.100 14851.5 7
//