ACCESSION: MSBNK-NAIST-KNA00006
RECORD_TITLE: 4-Aminobutanoic acid; LC-ESI-ITFT; MS2; m/z:104.07; POS
DATE: 2016.01.19 (Created 2009.11.16, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: 4-Aminobutanoate
CH$NAME: 4-Aminobutanoic acid
CH$NAME: 4-Aminobutyrate
CH$NAME: 4-Aminobutyric acid
CH$NAME: gamma-Aminobutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.06333
CH$SMILES: NCCCC(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
CH$LINK: CAS 56-12-2
CH$LINK: CHEBI 30566
CH$LINK: KAPPAVIEW KPC00193
CH$LINK: KEGG C00334
CH$LINK: KNAPSACK C00001337
CH$LINK: LIPIDMAPS LMFA01100039
CH$LINK: NIKKAJI J1.375G
CH$LINK: PUBCHEM SID:3628
CH$LINK: INCHIKEY BTCSSZJGUNDROE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6035106

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.064583 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 57.942837
MS$FOCUSED_ION: PRECURSOR_M/Z 104.07

PK$SPLASH: splash10-0a4i-9000000000-9babfd4a6937ecba7318
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  57.942837 1450823.500000 999
  58.776035 737.713745 1
  75.772026 1686.519897 1
  87.006042 3573.250977 2
//