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MassBank Record: KO002969

beta-Guanidinopropionic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002969
RECORD_TITLE: beta-Guanidinopropionic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-001i-0900000000-555c4102f4a65d8aed9b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  36.000 69307.0 1
  50.000 2400992.5 16
  52.100 54455.5 1
  59.600 59406.0 1
  64.100 138614.0 1
  67.800 34653.5 1
  68.800 89109.0 1
  71.000 29703.0 1
  71.900 1173268.5 8
  73.100 222772.5 2
  77.800 648515.5 4
  81.900 94059.5 1
  82.500 29703.0 1
  86.300 54455.5 1
  90.000 4480202.5 31
  96.800 455446.0 3
  100.200 410891.5 3
  114.000 3450498.5 24
  115.300 12975260.5 89
  131.900 145955591.5 999
//

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