MassBank Record: MSBNK-Keio_Univ-KO002829
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
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58.100 183168.5 12
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82.400 19802.0 1
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91.900 24752.5 2
93.100 178218.0 11
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102.000 19802.0 1
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105.000 168317.0 11
107.000 178218.0 11
109.200 19802.0 1
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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
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131.100 212871.5 14
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146.200 2405943.0 155
147.100 15490114.5 999
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//