ACCESSION: MSBNK-Keio_Univ-KO002825
RECORD_TITLE: Eserine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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: NIKKAJI J4.579I
CH$LINK: PUBCHEM SID:8765
CH$LINK: INCHIKEY PIJVFDBKTWXHHD-HIFRSBDPSA-N
CH$LINK: COMPTOX DTXSID3023471

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 276
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00or-0090000000-1f322550abc600bd72a9
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  77.800 44554.5 1
  82.100 168317.0 1
  95.800 29703.0 1
  101.900 2252477.5 18
  110.800 19802.0 1
  114.000 44554.5 1
  129.000 29703.0 1
  134.100 138614.0 1
  146.200 24752.5 1
  162.000 1589110.5 13
  175.300 638614.5 5
  176.200 396040.0 3
  185.100 54455.5 1
  188.200 19802.0 1
  189.300 158416.0 1
  197.500 59406.0 1
  199.500 79208.0 1
  203.000 99010.0 1
  216.200 133663.5 1
  217.500 108911.0 1
  219.300 93287222.0 746
  220.700 14851.5 1
  226.900 69307.0 1
  231.200 529703.5 4
  232.000 29703.0 1
  233.400 3099013.0 25
  241.300 108911.0 1
  245.700 376238.0 3
  258.100 64356.5 1
  259.400 1821784.0 15
  276.600 124920917.0 999
  294.500 84158.5 1
//