MassBank Record: KO008815

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Allocryptopine; LC-ESI-IT; MS3; m/z: 370/188; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO008815
RECORD_TITLE: Allocryptopine; LC-ESI-IT; MS3; m/z: 370/188; [M+H]+
DATE: 2011.12.05 (Created 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$LINK: INCHIKEY HYBRYAPKQCZIAE-UHFFFAOYSA-N
CH$LINK: KEGG C02134
CH$LINK: PUBCHEM 5213

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 1.0
  130.1 6.920000076293945 2.0
  131.0 7.579999923706055 2.0
  132.0 7.75 2.0
  142.0 7.829999923706055 2.0
  157.1 7.579999923706055 2.0
  159.0 204.47999572753906 52.0
  160.1 21.40999984741211 5.0
  172.0 8.25 2.0
  173.9 6.670000076293945 2.0
  186.8 1.8300000429153442 1.0
  188.1 1192.4100341796875 303.0
  189.1 3935.1298828125 999.0
  192.1 4.920000076293945 1.0
  195.1 1.9199999570846558 1.0
//