MassBank Record: KO002962

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gamma-Guanidinobutyric acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002962
RECORD_TITLE: gamma-Guanidinobutyric acid; LC-ESI-QQ; MS2; CE:40 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 G032

CH$NAME: g-Guanidinobutyrate
CH$NAME: 4-Guanidinobutanoate
CH$NAME: gamma-Guanidinobutyric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H11N3O2
CH$EXACT_MASS: 145.08513
CH$SMILES: NC(=N)NCCCC(O)=O
CH$IUPAC: InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
CH$LINK: CAS 463-00-3
CH$LINK: CHEBI 15728
CH$LINK: COMPTOX DTXSID50196785
CH$LINK: INCHIKEY TUHVEAJXIMEOSA-UHFFFAOYSA-N
CH$LINK: KEGG C01035
CH$LINK: NIKKAJI J196.182I
CH$LINK: PUBCHEM SID:4278

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 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 146
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kr-9000000000-ee8fd9ce400f6df77c5f
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  30.0 24752.5 2.0
  38.8 49505.0 4.0
  41.0 1381190.0 116.0
  43.1 5960400.0 498.0
  44.1 410892.0 34.0
  45.0 6792090.0 568.0
  55.2 188119.0 16.0
  56.4 737624.0 62.0
  57.8 54455.5 5.0
  59.0 113862.0 10.0
  60.2 1108910.0 93.0
  60.6 49505.0 4.0
  65.9 297030.0 25.0
  68.3 782179.0 65.0
  69.0 8752480.0 732.0
  72.3 49505.0 4.0
  77.3 118812.0 10.0
  83.3 331684.0 28.0
  84.0 29703.0 2.0
  86.1 1.19456E7 999.0
  87.0 3227730.0 270.0
  91.5 24752.5 2.0
  94.5 19802.0 2.0
  99.4 9901.0 1.0
  111.1 74257.5 6.0
  127.9 79208.0 7.0
  250.2 19802.0 2.0
  342.1 24752.5 2.0
  459.2 14851.5 1.0
//