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MassBank Record: KO002066

L-Aspartic acid; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

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

ACCESSION: KO002066
RECORD_TITLE: L-Aspartic acid; LC-ESI-QQ; MS2; CE:40 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:10 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 40 V

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

PK$SPLASH: splash10-00lr-3900000000-3e388b41b4cd2130e962
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.100 54455.5 3
  55.300 24752.5 1
  63.300 113861.5 7
  64.400 108911.0 7
  69.200 108911.0 7
  70.000 163366.5 10
  70.900 44554.5 3
  72.900 34653.5 2
  74.100 2930696.0 176
  74.900 193069.5 12
  78.300 34653.5 2
  79.100 19802.0 1
  80.100 163366.5 10
  81.000 118812.0 7
  82.800 54455.5 3
  83.900 123762.5 7
  85.200 74257.5 4
  88.100 6029709.0 363
  88.600 143564.5 9
  98.900 3297033.0 198
  101.900 920793.0 55
  116.100 5980204.0 360
  117.100 8000008.0 482
  134.000 16594076.0 999
//

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