ACCESSION: MSBNK-RIKEN_ReSpect-PT103830
RECORD_TITLE: 3-Guanidinopropanoic acid, N-(Aminomethyl)-beta-alanine, 3-Guanidinopropionic acid, 3-Guanidinopropanoate, 3-(diaminomethylideneamino)propanoic acid, beta-Guanidinopropionic acid; LC-ESI-QTOF; MS2
DATE: 2008.07.25
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$NAME: 3-Guanidinopropanoic acid
CH$NAME: N-(Aminomethyl)-beta-alanine
CH$NAME: 3-Guanidinopropionic acid
CH$NAME: 3-Guanidinopropanoate
CH$NAME: 3-(diaminomethylideneamino)propanoic acid
CH$NAME: beta-Guanidinopropionic acid
CH$COMPOUND_CLASS: CLASS1 Amino acid CLASS2 Alanine
CH$FORMULA: C₄H₉N₃O₂
CH$EXACT_MASS: 131.135
CH$SMILES: C(CN=C(N)N)C(=O)O
CH$IUPAC: InChI=1S/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)
CH$LINK: CAS 353-09-3
CH$LINK: INCHIKEY KMXXSJLYVJEBHI-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 132.07727

PK$SPLASH: splash10-0089-6900000000-23e0505168600ceb154d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.0566 1018.0 700
  90.0564 638.2 439
  114.0682 415.4 286
  115.0523 285.6 196
  115.9674 180.6 124
  132.0773 1452.0 999
//