ACCESSION: MSBNK-Metabolon-MT000127
RECORD_TITLE: Creatinine; LC-ESI-IT; MS2; m/z: 227.0; [2M+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$NAME: Creatinine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₇N₃O
CH$EXACT_MASS: 113.05891
CH$SMILES: O=C(C1)NC(=N)N(C)1
CH$IUPAC: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
CH$LINK: CAS 60-27-5
CH$LINK: HMDB HMDB00562
CH$LINK: KEGG C00791
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8045987

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

MS$FOCUSED_ION: PRECURSOR_M/Z 227.0
MS$FOCUSED_ION: PRECURSOR_TYPE [2M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-03di-0900000000-94ab207d7e4ecf3d3432
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  86.1 0.2 2
  114.1 100.0 999
  114.9 0.2 2
//