ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C02134
CH$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
//