MassBank Record: KO008813

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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: 369.15762000000000853106030263006687164306640625
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 16.17 3
  202.1 4.92 1
  217.1 21.42 4
  218.0 6.92 1
  218.9 8.17 2
  220.0 10.75 2
  231.1 59.75 12
  232.1 1866.54 368
  233.0 43.67 9
  245.0 28.00 6
  245.9 6.50 1
  247.1 154.41 30
  248.1 6.00 1
  258.1 6.25 1
  259.1 1126.40 222
  260.1 4304.66 848
  261.1 231.66 46
  262.1 75.41 15
  263.1 46.00 9
  272.1 34.83 7
  273.0 5.17 1
  274.1 65.00 13
  275.1 5072.43 999
  276.1 96.42 19
  288.1 7.58 1
  289.1 120.08 24
  290.1 141.83 28
  308.5 4.17 1
  391.4 8.67 2
  416.6 1.50 1
//