ACCESSION: MSBNK-Metabolon-MT000092
RECORD_TITLE: Creatine; LC-ESI-IT; MS2; m/z: 132.1; [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$NAME: Creatine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉N₃O₂
CH$EXACT_MASS: 131.06948
CH$SMILES: OC(=O)CN(C)C(N)=N
CH$IUPAC: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
CH$LINK: CAS 57-00-1
CH$LINK: HMDB HMDB00064
CH$LINK: KEGG C00300
CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1040451

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$FOCUSED_ION: PRECURSOR_M/Z 132.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0006-9000000000-731f442bdd0f58f187c7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.2 0.2 2
  84.2 0.2 2
  85.2 0.3 3
  86.2 0.3 3
  87.1 0.3 3
  90.1 100.0 999
  91.1 2.6 26
  100.1 0.2 2
  103.1 0.1 1
  104.1 0.2 2
  105.1 0.2 2
  113.1 0.7 7
  114.1 3.5 35
  115.1 1.4 14
  132.1 3.7 37
  133.2 0.3 3
//