MassBank Record: KO008814



 Allocryptopine; LC-ESI-IT; MS3; m/z: 370/206; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO008814
RECORD_TITLE: Allocryptopine; LC-ESI-IT; MS3; m/z: 370/206; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A137
COMMENT: [MS2] KO008812

CH$NAME: Allocryptopine CH$COMPOUND_CLASS: N/A CH$FORMULA: C21H23NO5 CH$EXACT_MASS: 369.15762 CH$SMILES: COc(c4)c(OC)c(C3)c(c4)CC(=O)c(c1)c(CCN(C)3)cc(O2)c(OC2)1 CH$IUPAC: InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3 CH$LINK: CAS 24240-04-8 485-91-6 CH$LINK: CHEBI 17390 CH$LINK: KEGG C02134 CH$LINK: PUBCHEM 5213 CH$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N
AC$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 0.85/0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 370/206 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0a4i-0290000000-78ce652c62eb9584cbd3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 91.2 28.58 12 119.0 50.99 22 131.1 2.33 1 147.0 10.67 5 149.1 400.21 173 150.1 32.91 14 160.1 11.75 5 161.0 15.08 7 163.1 5.41 2 175.1 22.17 10 176.1 27.34 12 177.0 22.75 10 178.0 4.25 2 179.0 6.83 3 187.0 18.49 8 188.1 82.57 36 189.1 2.75 1 190.1 58.58 25 203.2 2.00 1 204.9 5.00 2 206.1 412.93 179 207.1 2310.76 999 251.9 2.00 1 339.5 13.50 6 390.4 1.92 1 391.2 15.25 7 392.3 3.00 1 //