ACCESSION: MSBNK-Keio_Univ-KO002518
RECORD_TITLE: Creatine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0006-9300000000-cb4f9bcb6b454e752905
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  43.900 287129.0 56
  49.900 44554.5 9
  55.000 381188.5 74
  59.300 386139.0 75
  68.300 44554.5 9
  69.300 633664.0 123
  71.000 49505.0 10
  71.400 19802.0 4
  72.800 143564.5 28
  78.800 19802.0 4
  83.300 143564.5 28
  85.900 217822.0 42
  87.200 232673.5 45
  90.000 5163371.5 999
  97.100 608911.5 118
  100.200 158416.0 31
  113.800 193069.5 37
  115.000 1044555.5 202
  132.100 1688120.5 327
//