ACCESSION: MSBNK-Keio_Univ-KO002827
RECORD_TITLE: Eserine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-03di-0900000000-d9ddac609ada184032ac
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  43.000 19802.0 1
  43.900 1599011.5 18
  56.300 321782.5 4
  56.800 69307.0 1
  58.100 217822.0 2
  69.400 54455.5 1
  72.500 14851.5 1
  73.100 19802.0 1
  82.900 84158.5 1
  84.400 44554.5 1
  92.300 19802.0 1
  96.900 29703.0 1
  101.100 99010.0 1
  101.900 524753.0 6
  111.300 202970.5 2
  121.200 49505.0 1
  129.000 173267.5 2
  131.100 24752.5 1
  133.200 34653.5 1
  134.300 326733.0 4
  145.300 29703.0 1
  146.000 118812.0 1
  147.100 1910893.0 21
  157.400 24752.5 1
  159.900 123762.5 1
  161.100 1509902.5 17
  162.300 89564446.0 999
  171.000 44554.5 1
  173.300 163366.5 2
  174.100 143564.5 2
  176.200 17603978.0 196
  188.300 5108916.0 57
  189.300 376238.0 4
  189.800 19802.0 1
  197.500 19802.0 1
  199.400 19802.0 1
  219.400 5925748.5 66
  233.300 1103961.5 12
  245.600 297030.0 3
  259.400 34653.5 1
//