ACCESSION: MSBNK-NAIST-KNA00002
RECORD_TITLE: D-2-Aminobutyric 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$NAME: D-2-Aminobutyrate
CH$NAME: D-2-Aminobutyric acid
CH$NAME: D-2-Aminobutanoic acid
CH$NAME: (R)-2-Aminobutanoic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₄H₉NO₂
CH$EXACT_MASS: 103.06333
CH$SMILES: CCC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
CH$LINK: CAS 2623-91-8
CH$LINK: CHEBI 28797
CH$LINK: HMDB HMDB00650
CH$LINK: KEGG C02261
CH$LINK: LIPIDMAPS LMFA01100043
CH$LINK: NIKKAJI J1.815E
CH$LINK: PUBCHEM SID:5323
CH$LINK: INCHIKEY QWCKQJZIFLGMSD-GSVOUGTGSA-N

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 4.567235 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 86.949432
MS$FOCUSED_ION: PRECURSOR_M/Z 104.07

PK$SPLASH: splash10-000i-9000000000-0c48c0d7bd360678818d
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  69.001312 802.533997 1
  86.032806 281601.375000 395
  86.949432 711872.187500 999
//