ACCESSION: MSBNK-Keio_Univ-KO008959
RECORD_TITLE: Eserine; LC-ESI-IT; MS3; m/z: 276/219; [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 E007
COMMENT: [MS2] KO008958

CH$NAME: Eserine
CH$NAME: Physostigmine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₁N₃O₂
CH$EXACT_MASS: 275.16338
CH$SMILES: CNC(=O)Oc(c3)cc(c(c3)1)C(C)(C2)C(N(C)C2)N(C)1
CH$IUPAC: InChI=1S/C15H21N3O2/c1-15-7-8-17(3)13(15)18(4)12-6-5-10(9-11(12)15)20-14(19)16-2/h5-6,9,13H,7-8H2,1-4H3,(H,16,19)/t13-,15+/m1/s1
CH$LINK: CAS 57-47-6
CH$LINK: KEGG C06535
CH$LINK: PUBCHEM 8765
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N
CH$LINK: COMPTOX DTXSID3023471

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 0.60/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 276/219
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0900000000-b61aa2642d962a37a561
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  103.0 132.76 1
  105.0 405.79 1
  121.0 398.09 1
  131.1 119.24 1
  134.1 2755.49 2
  144.0 578.06 1
  146.0 87.31 1
  147.0 7789.57 5
  160.0 361.84 1
  161.2 380.60 1
  162.1 1514922.33 999
  163.0 2163.80 1
  164.0 125.83 1
  164.9 301.35 1
  167.1 829.05 1
  168.1 595.04 1
  172.1 383.72 1
  187.1 120.62 1
  219.1 13239.22 9
  220.0 177.17 1
  264.1 110.89 1
  306.1 293.50 1
//