ACCESSION: MSBNK-Keio_Univ-KO008960
RECORD_TITLE: Eserine; LC-ESI-IT; MS3; m/z: 276/162; [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 2.00/0.65

MS$FOCUSED_ION: PRECURSOR_M/Z 276/162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03ea-0900000000-ac227d5ca5e65f1cb1ed
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.3 7.03 36
  79.0 2.23 11
  103.1 6.38 32
  117.0 2.84 14
  121.0 10.98 56
  133.1 18.50 94
  134.1 123.47 627
  135.2 17.83 91
  144.1 4.46 23
  144.9 1.46 7
  147.1 114.94 584
  148.1 29.46 150
  163.1 196.67 999
  187.1 18.19 92
//