MassBank Record: MSBNK-Keio_Univ-KO001173
ACCESSION: MSBNK-Keio_Univ-KO001173
RECORD_TITLE: Inosine; 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 I003
CH$NAME: Inosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H12N4O5
CH$EXACT_MASS: 268.08077
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(N=2)c(n3)C(=O)NC2
CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS
58-63-9
CH$LINK: CHEBI
17596
CH$LINK: KEGG
C00294
CH$LINK: NIKKAJI
J1.388I
CH$LINK: PUBCHEM
SID:3588
CH$LINK: INCHIKEY
UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: COMPTOX
DTXSID2045993
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 267
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0910000000-c6d9b3470f4bf20f2031
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
59.300 138614.0 16
64.900 14851.5 2
79.000 173267.5 20
92.100 668317.5 77
103.000 103960.5 12
108.000 861387.0 99
127.100 34653.5 4
129.000 49505.0 6
132.900 19802.0 2
133.900 34653.5 4
135.100 8702979.0 999
143.100 34653.5 4
150.000 19802.0 2
153.200 19802.0 2
161.200 34653.5 4
165.500 118812.0 14
167.200 74257.5 9
188.800 24752.5 3
191.200 24752.5 3
206.500 94059.5 11
207.300 242574.5 28
229.300 356436.0 41
230.900 450495.5 52
//