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MassBank Record: KO002063

L-Aspartic acid; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002063
RECORD_TITLE: L-Aspartic acid; LC-ESI-QQ; MS2; CE:10 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 A017
COMMENT: User reports peaks may be CE:40 V see https://github.com/MassBank/MassBank-data/issues/10

CH$NAME: Asp
CH$NAME: L-Aspartate
CH$NAME: L-Aspartic acid
CH$NAME: 2-Aminosuccinic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C4H7NO4
CH$EXACT_MASS: 133.03751
CH$SMILES: OC(=O)CC(N)C(O)=O
CH$IUPAC: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
CH$LINK: CAS 56-84-8
CH$LINK: CHEBI 17053
CH$LINK: CHEMPDB ASP
CH$LINK: KEGG C00049
CH$LINK: NIKKAJI J9.169C
CH$LINK: PUBCHEM SID:3351
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID7022621

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 134
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-9000000000-6c0d44d4e3853e5701a3
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  28.600 24752.5 52
  43.200 277228.0 583
  69.900 272277.5 572
  72.100 74257.5 156
  73.900 475248.0 999
  77.100 29703.0 62
  79.200 34653.5 73
  87.900 74257.5 156
  89.700 99010.0 208
  161.700 44554.5 94
//

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