MassBank Record: MSBNK-Keio_Univ-KO002040
ACCESSION: MSBNK-Keio_Univ-KO002040
RECORD_TITLE: Adenosine; LC-ESI-QQ; MS2; CE:30 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 A007
CH$NAME: Adenosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13N5O4
CH$EXACT_MASS: 267.09675
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1n(c3)c(n2)c(n3)c(N)nc2
CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
CH$LINK: CAS
58-61-7
CH$LINK: CHEBI
16335
CH$LINK: CHEMPDB ADN
CH$LINK: KEGG
C00212
CH$LINK: NIKKAJI
J4.501B
CH$LINK: PUBCHEM
CID:60961
CH$LINK: INCHIKEY
OIRDTQYFTABQOQ-KQYNXXCUSA-N
CH$LINK: COMPTOX
DTXSID1022558
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0900000000-f0313435db4847490fd6
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
40.800 14851.5 1
43.200 99010.0 1
44.800 24752.5 1
55.000 376238.0 3
57.200 896040.5 7
59.100 544555.0 4
61.000 178218.0 1
69.100 504951.0 4
71.100 198020.0 2
72.900 955446.5 8
73.900 1014852.5 8
76.800 24752.5 1
85.000 1282179.5 10
86.800 282178.5 2
89.900 14851.5 1
93.300 44554.5 1
94.200 54455.5 1
94.400 19802.0 1
97.100 584159.0 5
103.000 247525.0 2
106.900 59406.0 1
115.200 613862.0 5
119.100 341584.5 3
120.300 89109.0 1
121.000 1029704.0 8
133.000 435644.0 3
136.100 126128839.0 999
136.900 79208.0 1
138.000 702971.0 6
148.900 54455.5 1
150.300 34653.5 1
154.100 9901.0 1
161.000 29703.0 1
163.400 39604.0 1
177.100 64356.5 1
178.300 133663.5 1
195.100 59406.0 1
202.600 29703.0 1
208.000 34653.5 1
268.100 326733.0 3
//
system version 2.2.6-SNAPSHOT