ACCESSION: MSBNK-RIKEN_ReSpect-PT110250
RECORD_TITLE: Guanidineacetic acid, N-Guanylglycine, Guanidinoacetate, Betacyamine, 2-(diaminomethylideneamino)acetic acid, Glykocyamin, Glycocyamine, Guanidoacetate, N-Amidinoglycine, Betasyamine; 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$NAME: Guanidineacetic acid
CH$NAME: N-Guanylglycine
CH$NAME: Guanidinoacetate
CH$NAME: Betacyamine
CH$NAME: 2-(diaminomethylideneamino)acetic acid
CH$NAME: Glykocyamin
CH$NAME: Glycocyamine
CH$NAME: Guanidoacetate
CH$NAME: N-Amidinoglycine
CH$NAME: Betasyamine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Glycocyamine
CH$FORMULA: C₃H₇N₃O₂
CH$EXACT_MASS: 117.108
CH$SMILES: C(C(=O)O)N=C(N)N
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: INCHIKEY BPMFZUMJYQTVII-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 POSITIVE
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 118.06162

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
//