ACCESSION: MSBNK-Keio_Univ-KO002829
RECORD_TITLE: Eserine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-01ot-0900000000-daf3030c2c85de1db72e
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.100 29703.0 2
  44.100 1861388.0 120
  55.200 64356.5 4
  56.200 227723.0 15
  57.300 24752.5 2
  58.100 183168.5 12
  66.600 14851.5 1
  77.000 138614.0 9
  78.900 49505.0 3
  81.200 29703.0 2
  82.400 19802.0 1
  91.200 297030.0 19
  91.900 24752.5 2
  93.100 178218.0 11
  93.900 39604.0 3
  95.200 34653.5 2
  102.000 19802.0 1
  102.900 168317.0 11
  105.000 168317.0 11
  107.000 178218.0 11
  109.200 19802.0 1
  111.300 14851.5 1
  115.400 64356.5 4
  117.400 103960.5 7
  118.000 123762.5 8
  119.300 242574.5 16
  121.100 678218.5 44
  126.800 64356.5 4
  130.300 59406.0 4
  131.100 212871.5 14
  132.700 69307.0 4
  134.200 1242575.5 80
  143.800 69307.0 4
  144.100 252475.5 16
  145.100 519802.5 34
  146.200 2405943.0 155
  147.100 15490114.5 999
  148.000 59406.0 4
  158.300 108911.0 7
  159.000 103960.5 7
  160.200 2074259.5 134
  161.300 4792084.0 309
  162.300 7014858.5 452
  172.100 455446.0 29
  173.200 1004951.5 65
  174.100 183168.5 12
  176.300 871288.0 56
  187.400 39604.0 3
  188.300 366337.0 24
//