ACCESSION: MSBNK-Metabolon-MT000143
RECORD_TITLE: Inosine; LC-ESI-IT; MS2; m/z: 267.2; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Inosine
CH$COMPOUND_CLASS: Natural Product; Ribonucleic acids
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: HMDB HMDB00195
CH$LINK: KEGG C00294
CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N
CH$LINK: COMPTOX DTXSID2045993

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 267.2
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0900000000-cb192ec0941c4e4f04b1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  92.2 0.6 6
  108.1 0.2 2
  135.1 100.0 999
  136.1 6.5 65
  149.2 0.2 2
  177.1 0.5 5
  205.0 0.2 2
  222.1 0.2 2
  223.0 0.8 8
  224.1 0.2 2
  249.1 0.3 3
  267.1 0.2 2
//