ACCESSION: MSBNK-Keio_Univ-KO008958
RECORD_TITLE: Eserine; LC-ESI-IT; MS2; m/z: 276; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

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

PK$SPLASH: splash10-014i-0090000000-8a9155530ad88f483e2e
PK$ANNOTATION: m/z struct. num formula mass
  219.1 1 1 C12H15N2O2 219.11335
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  134.1 1681.67 1
  147.1 624.23 1
  162.1 278469.05 78
  163.1 802.02 1
  176.1 8448.09 2
  187.2 218.57 1
  188.1 1051.15 1
  202.2 204.39 1
  217.1 5538.87 2
  218.3 8703.04 2
  219.1 3551687.45 999
  220.1 2516.39 1
  221.2 263.34 1
  229.0 977.77 1
  232.1 7134.52 2
  233.1 41388.49 12
  235.2 117.48 1
  245.1 15794.16 4
  275.2 2412.66 1
  276.2 20179.26 6
//