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MassBank Record: KO002064

L-Aspartic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

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

ACCESSION: KO002064
RECORD_TITLE: L-Aspartic acid; 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 A017

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 20 V

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

PK$SPLASH: splash10-00di-9000000000-fb577022eba9d463f932
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  42.900 232673.5 23
  46.200 183168.5 18
  56.700 99010.0 10
  58.800 14851.5 1
  60.200 14851.5 1
  61.700 34653.5 3
  69.900 1430694.5 141
  71.200 257426.0 25
  72.000 287129.0 28
  73.000 24752.5 2
  74.100 10113871.5 999
  75.200 202970.5 20
  81.000 99010.0 10
  84.800 84158.5 8
  88.100 4603965.0 455
  88.600 143564.5 14
  98.900 1331684.5 132
  100.000 24752.5 2
  101.900 267327.0 26
  104.700 49505.0 5
  115.900 405941.0 40
  116.900 356436.0 35
  133.800 198020.0 20
//

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