ACCESSION: MSBNK-Keio_Univ-KO002973
RECORD_TITLE: beta-Guanidinopropionic acid; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G039

CH$NAME: b-Guanidinopropionate
CH$NAME: 3-Guanidinopropanoate
CH$NAME: beta-Guanidinopropionic acid
CH$COMPOUND_CLASS: N/A
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$LINK: CHEBI 15968
CH$LINK: KEGG C03065
CH$LINK: PUBCHEM SID:5965
CH$LINK: INCHIKEY KMXXSJLYVJEBHI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID40188795

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 132
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-9000000000-4659c75c5d7116058d41
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  30.100 29703.0 26
  38.700 14851.5 13
  41.300 19802.0 18
  43.000 1128714.0 999
  44.700 44554.5 39
  52.700 14851.5 13
  55.200 628713.5 556
  57.300 24752.5 22
  60.000 183168.5 162
  71.900 212871.5 188
  72.700 74257.5 66
//