ACCESSION: MSBNK-Keio_Univ-KO002826
RECORD_TITLE: Eserine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-014i-0490000000-e4a06a93b3b18d738157
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  43.900 311881.5 3
  50.100 39604.0 1
  56.100 69307.0 1
  57.400 19802.0 1
  58.100 133663.5 1
  72.200 14851.5 1
  83.400 34653.5 1
  84.900 39604.0 1
  97.400 14851.5 1
  99.300 44554.5 1
  102.000 1811883.0 17
  105.000 14851.5 1
  111.500 148515.0 1
  129.100 321782.5 3
  134.100 143564.5 1
  146.200 29703.0 1
  147.100 188119.0 2
  156.800 29703.0 1
  157.700 14851.5 1
  160.800 34653.5 1
  162.200 47608958.5 441
  171.300 19802.0 1
  173.900 39604.0 1
  175.400 524753.0 5
  176.300 7702978.0 71
  185.200 198020.0 2
  188.200 1321783.5 12
  189.300 747525.5 7
  199.200 29703.0 1
  203.000 113861.5 1
  216.100 24752.5 1
  219.300 107925850.5 999
  230.900 29703.0 1
  233.200 9014860.5 83
  241.200 74257.5 1
  244.300 54455.5 1
  245.500 2316834.0 21
  259.400 212871.5 2
  259.800 29703.0 1
  276.500 1960398.0 18
//