ACCESSION: MSBNK-Keio_Univ-KO002519
RECORD_TITLE: Creatine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-9000000000-c9eeb425afbfebda50be
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  40.900 74257.5 78
  43.000 247525.0 259
  44.000 955446.5 999
  55.200 410891.5 430
  57.400 19802.0 21
  59.000 198020.0 207
  69.000 376238.0 393
  71.800 29703.0 31
  72.900 133663.5 140
  83.100 44554.5 47
  86.000 34653.5 36
  87.000 59406.0 62
  90.200 391089.5 409
  97.000 84158.5 88
  100.200 49505.0 52
  114.800 44554.5 47
  132.000 69307.0 72
//