ACCESSION: MSBNK-Keio_Univ-KO008814
RECORD_TITLE: Allocryptopine; LC-ESI-IT; MS3; m/z: 370/206; [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$FOCUSED_ION: PRECURSOR_M/Z 370/206
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0a4i-0290000000-78ce652c62eb9584cbd3
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  91.2 28.58 12
  119.0 50.99 22
  131.1 2.33 1
  147.0 10.67 5
  149.1 400.21 173
  150.1 32.91 14
  160.1 11.75 5
  161.0 15.08 7
  163.1 5.41 2
  175.1 22.17 10
  176.1 27.34 12
  177.0 22.75 10
  178.0 4.25 2
  179.0 6.83 3
  187.0 18.49 8
  188.1 82.57 36
  189.1 2.75 1
  190.1 58.58 25
  203.2 2.00 1
  204.9 5.00 2
  206.1 412.93 179
  207.1 2310.76 999
  251.9 2.00 1
  339.5 13.50 6
  390.4 1.92 1
  391.2 15.25 7
  392.3 3.00 1
//