MassBank Record: MSBNK-Keio_Univ-KO000013
ACCESSION: MSBNK-Keio_Univ-KO000013
RECORD_TITLE: Adenosine; 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 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 266
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-053r-1900000000-2c12434eaabba59a0a6c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
59.300 504951.0 84
59.900 108911.0 18
79.200 59406.0 10
80.000 74257.5 12
85.100 79208.0 13
91.900 707921.5 117
107.200 3138617.0 520
130.000 89109.0 15
134.000 6024758.5 999
189.900 49505.0 8
206.400 188119.0 31
//
system version 2.2.6-SNAPSHOT