MassBank Record: KO008815

ACCESSION: KO008815
RECORD_TITLE: Allocryptopine; LC-ESI-IT; MS3; m/z: 370/188; [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$FOCUSED_ION: PRECURSOR_M/Z 370/188
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000i-0900000000-5c83bfdb27746dae7075
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  128.8 5.25 1
  130.1 6.92 2
  131.0 7.58 2
  132.0 7.75 2
  142.0 7.83 2
  157.1 7.58 2
  159.0 204.48 52
  160.1 21.41 5
  172.0 8.25 2
  173.9 6.67 2
  186.8 1.83 1
  188.1 1192.41 303
  189.1 3935.13 999
  192.1 4.92 1
  195.1 1.92 1
//