ACCESSION: MSBNK-Keio_Univ-KO002517
RECORD_TITLE: Creatine; LC-ESI-QQ; MS2; CE:10 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 C008

CH$NAME: Creatine
CH$NAME: Methylglycocyamine
CH$NAME: alpha-Methylguanidino acetic acid
CH$COMPOUND_CLASS: N/A
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: CHEBI 16919
CH$LINK: KEGG C00300
CH$LINK: NIKKAJI J9.321A
CH$LINK: PUBCHEM SID:3594
CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1040451

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-1900000000-d077f3e6e379b57b32c2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  36.000 54455.5 3
  50.100 2371289.5 133
  64.000 198020.0 11
  69.200 59406.0 3
  72.700 29703.0 2
  74.100 64356.5 4
  77.800 668317.5 37
  81.900 193069.5 11
  83.200 163366.5 9
  86.400 59406.0 3
  90.100 1450496.5 81
  97.100 415842.0 23
  98.700 59406.0 3
  100.000 707921.5 40
  114.100 178218.0 10
  115.100 7886146.5 442
  132.100 17821800.0 999
  132.900 14851.5 1
  154.200 14851.5 1
//