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MassBank Record: MSBNK-RIKEN_ReSpect-PT201840

Creatine,anhydrous, Krebiozon, alpha-Methylguanidinoacetic Acid, Methyl Glycocyamine, (alpha-Methylguanido)acetic acid, 2-(carbamimidoyl-methylamino)acetic acid, N-Amidinosarcosine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT201840
RECORD_TITLE: Creatine,anhydrous, Krebiozon, alpha-Methylguanidinoacetic Acid, Methyl Glycocyamine, (alpha-Methylguanido)acetic acid, 2-(carbamimidoyl-methylamino)acetic acid, N-Amidinosarcosine; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Creatine,anhydrous
CH$NAME: Krebiozon
CH$NAME: alpha-Methylguanidinoacetic Acid
CH$NAME: Methyl Glycocyamine
CH$NAME: (alpha-Methylguanido)acetic acid
CH$NAME: 2-(carbamimidoyl-methylamino)acetic acid
CH$NAME: N-Amidinosarcosine
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Creatine
CH$FORMULA: C4H9N3O2
CH$EXACT_MASS: 131.135
CH$SMILES: CN(CC(=O)O)C(=N)N
CH$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: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 130.06167

PK$SPLASH: splash10-000i-9000000000-d1ec8777bb4c780ed68b
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  88.0423 75.28 999
  130.0617 3.819 51
//

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