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MassBank Record: PR100408

Glycocyamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+

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

ACCESSION: PR100408
RECORD_TITLE: Glycocyamine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Glycocyamine
CH$NAME: Guanidineacetic acid
CH$NAME: Guanidoacetate
CH$NAME: Guanidinoacetate
CH$NAME: N-Amidinoglycine
CH$NAME: N-Guanylglycine
CH$NAME: Betacyamine
CH$NAME: Betasyamine
CH$NAME: Glykocyamin
CH$COMPOUND_CLASS: Amino acids
CH$FORMULA: C3H7N3O2
CH$EXACT_MASS: 117.05383
CH$SMILES: NC(=N)NCC(O)=O
CH$IUPAC: InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
CH$LINK: CAS 352-97-6
CH$LINK: CHEMSPIDER 743
CH$LINK: KEGG C00581
CH$LINK: PUBCHEM CID:763
CH$LINK: INCHIKEY BPMFZUMJYQTVII-UHFFFAOYSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 118.06162
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gk9-7900000000-5ba298286886c1fabdf5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  72.0568 291.9 546
  73.0406 61.76 116
  76.0402 282.6 529
  101.0358 267.1 500
  118.0616 533.6 999
//

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