MassBank Record: MSBNK-Keio_Univ-KO002826
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
//