KO000012.txt

ACCESSION: KO000012
RECORD_TITLE: Adenosine; 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 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 SID:3512
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 266
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-1910000000-bbdd67de0fcb7c302c8f
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  35.200 24752.5 2
  59.100 881189.0 57
  60.300 123762.5 8
  79.100 34653.5 2
  85.300 356436.0 23
  92.200 301980.5 20
  93.200 128713.0 8
  95.200 19802.0 1
  97.200 113861.5 7
  107.400 1945546.5 126
  128.000 24752.5 2
  130.000 311881.5 20
  134.000 15425758.0 999
  190.300 39604.0 3
  205.200 262376.5 17
  206.400 1896041.5 123
//