MassBank Record: KO008960

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Eserine; LC-ESI-IT; MS3; m/z: 276/162; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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$LINK: COMPTOX DTXSID3023471
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N
CH$LINK: KEGG C06535
CH$LINK: PUBCHEM 8765

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 7.03000020980835 36.0
  79.0 2.2300000190734863 11.0
  103.1 6.380000114440918 32.0
  117.0 2.8399999141693115 14.0
  121.0 10.979999542236328 56.0
  133.1 18.5 94.0
  134.1 123.47000122070312 627.0
  135.2 17.829999923706055 91.0
  144.1 4.460000038146973 23.0
  144.9 1.4600000381469727 7.0
  147.1 114.94000244140625 584.0
  148.1 29.459999084472656 150.0
  163.1 196.6699981689453 999.0
  187.1 18.190000534057617 92.0
//