ACCESSION: MSBNK-RIKEN_ReSpect-PT210250
RECORD_TITLE: Guanidineacetic acid, N-Guanylglycine, Guanidinoacetate, Betacyamine, 2-(diaminomethylideneamino)acetic acid, Glykocyamin, Glycocyamine, Guanidoacetate, N-Amidinoglycine, Betasyamine; LC-ESI-QTOF; MS2
DATE: 2008.07.29
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 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 116.04602

PK$SPLASH: splash10-00di-9100000000-a5b77a913821d637210f
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  74.0261 46.27 999
  115.9213 2.543 55
  116.046 4.563 99
//