ACCESSION: MSBNK-RIKEN-PR100217
RECORD_TITLE: beta-Guanidinopropionic acid; 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$NAME: 3-Guanidinopropionic acid
CH$NAME: 3-Guanidinopropanoate
CH$NAME: beta-Guanidinopropionic acid
CH$NAME: 3-Guanidinopropanoic acid
CH$NAME: N-(Aminomethyl)-beta-alanine
CH$COMPOUND_CLASS: Carboxylic acids
CH$FORMULA: C₄H₉N₃O₂
CH$EXACT_MASS: 131.06948
CH$SMILES: NC(=N)NCCC(O)=O
CH$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: CHEMSPIDER 61020
CH$LINK: KEGG C03065
CH$LINK: PUBCHEM CID:67701
CH$LINK: INCHIKEY KMXXSJLYVJEBHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40188795

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$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 132.07727
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0089-6900000000-23e0505168600ceb154d
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  72.0566 1018 700
  90.0564 638.2 439
  114.0682 415.4 286
  115.0523 285.6 196
  115.9674 180.6 124
  132.0773 1452 999
//