MassBank Record: KO008813

Home Search Record Index Data Privacy Imprint

Allocryptopine; LC-ESI-IT; MS3; m/z: 370/290; [M+H]+

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

ACCESSION: KO008813
RECORD_TITLE: Allocryptopine; LC-ESI-IT; MS3; m/z: 370/290; [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 0.85/0.95

MS$FOCUSED_ION: PRECURSOR_M/Z 370/290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-01t9-0090000000-d52d921e64170f762aa1
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  188.9 16.170000076293945 3.0
  202.1 4.920000076293945 1.0
  217.1 21.420000076293945 4.0
  218.0 6.920000076293945 1.0
  218.9 8.170000076293945 2.0
  220.0 10.75 2.0
  231.1 59.75 12.0
  232.1 1866.5400390625 368.0
  233.0 43.66999816894531 9.0
  245.0 28.0 6.0
  245.9 6.5 1.0
  247.1 154.41000366210938 30.0
  248.1 6.0 1.0
  258.1 6.25 1.0
  259.1 1126.4000244140625 222.0
  260.1 4304.66015625 848.0
  261.1 231.66000366210938 46.0
  262.1 75.41000366210938 15.0
  263.1 46.0 9.0
  272.1 34.83000183105469 7.0
  273.0 5.170000076293945 1.0
  274.1 65.0 13.0
  275.1 5072.43017578125 999.0
  276.1 96.41999816894531 19.0
  288.1 7.579999923706055 1.0
  289.1 120.08000183105469 24.0
  290.1 141.8300018310547 28.0
  308.5 4.170000076293945 1.0
  391.4 8.670000076293945 2.0
  416.6 1.5 1.0
//