ACCESSION: MSBNK-IPB_Halle-PB000454
RECORD_TITLE: Aspartic acid; LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 262
COMMENT: CONFIDENCE confident structure

CH$NAME: Aspartic acid
CH$NAME: 2-aminobutanedioic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C₄H₇NO₄
CH$EXACT_MASS: 133.03751
CH$SMILES: C(C(C(=O)O)N)C(=O)O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-UHFFFAOYSA-N
CH$LINK: KEGG C00049
CH$LINK: PUBCHEM CID:424
CH$LINK: COMPTOX DTXSID30859003

AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-9000000000-1126b2d40b39c9f04f2b
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  43.017 249.145 23
  46.028 709.290 69
  70.027 1421.330 141
  74.023 10000.000 999
  88.037 4622.588 461
  116.034 389.010 37
  134.044 196.051 18
//