MassBank Record: MSBNK-Keio_Univ-KO002828
ACCESSION: MSBNK-Keio_Univ-KO002828
RECORD_TITLE: Eserine; LC-ESI-QQ; MS2; CE:40 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 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 276
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-ef8f7c2ddbdba70fe1d3
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
44.200 2445547.0 55
56.000 400990.5 9
58.200 316832.0 7
66.600 14851.5 1
69.300 64356.5 1
83.100 64356.5 1
90.800 69307.0 2
96.900 14851.5 1
101.000 103960.5 2
101.900 103960.5 2
102.900 64356.5 1
105.200 133663.5 3
106.200 24752.5 1
107.200 84158.5 2
109.300 24752.5 1
111.200 79208.0 2
116.900 24752.5 1
119.100 94059.5 2
121.000 376238.0 8
130.000 49505.0 1
131.000 103960.5 2
131.800 29703.0 1
132.900 128713.0 3
134.200 1831685.0 41
135.000 34653.5 1
142.100 29703.0 1
144.100 405941.0 9
145.200 356436.0 8
146.100 762377.0 17
147.000 14712886.0 328
148.100 188119.0 4
158.200 99010.0 2
160.300 797030.5 18
161.100 6316838.0 141
162.300 44802025.0 999
169.600 39604.0 1
171.200 24752.5 1
172.300 108911.0 2
173.200 930694.0 21
174.200 306931.0 7
176.300 8440602.5 188
188.300 3495053.0 78
189.200 74257.5 2
219.500 69307.0 2
259.600 14851.5 1
//