MassBank Record: KO008814

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Allocryptopine; LC-ESI-IT; MS3; m/z: 370/206; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: KO008814
RECORD_TITLE: Allocryptopine; LC-ESI-IT; MS3; m/z: 370/206; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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 //