MassBank Record: MSBNK-Keio_Univ-KO003561
ACCESSION: MSBNK-Keio_Univ-KO003561
RECORD_TITLE: Methysergide; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 354
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fu-0490000000-e4b9328566965434c8a3
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
44.000 59406.0 104
153.300 29703.0 52
167.200 19802.0 35
181.100 143564.5 252
182.300 44554.5 78
193.300 39604.0 69
194.300 569307.5 999
196.100 123762.5 217
204.400 79208.0 139
205.500 168317.0 295
206.300 99010.0 174
207.100 282178.5 495
208.100 69307.0 122
211.300 103960.5 182
220.400 44554.5 78
221.300 410891.5 721
222.300 519802.5 912
235.200 44554.5 78
//