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MassBank Record: KO002049

D-Ala; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002049
RECORD_TITLE: D-Ala; LC-ESI-QQ; MS2; CE:20 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 A011

CH$NAME: D-Ala
CH$NAME: D-Alanine
CH$NAME: D-2-Aminopropionic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H7NO2
CH$EXACT_MASS: 89.04768
CH$SMILES: C[C@@H](N)C(O)=O
CH$IUPAC: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1
CH$LINK: CAS 338-69-2
CH$LINK: CHEBI 15570
CH$LINK: CHEMPDB DAL
CH$LINK: KEGG C00133
CH$LINK: NIKKAJI J9.190A
CH$LINK: PUBCHEM SID:3433
CH$LINK: INCHIKEY QNAYBMKLOCPYGJ-UWTATZPHSA-N
CH$LINK: COMPTOX DTXSID3045649

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 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 90
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-9000000000-a667a47345081b445cc9
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  44.100 3396043.0 999
  72.000 158416.0 47
  73.200 24752.5 7
  90.300 237624.0 70
//

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