MassBank Record: MSBNK-Keio_Univ-KO002519
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
//
system version 2.2.6-SNAPSHOT