ACCESSION: MSBNK-NAIST-KNA00051
RECORD_TITLE: L-Aspartic acid; LC-ESI-ITFT; MS2; m/z:133.06; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA

CH$NAME: L-Aspartate
CH$NAME: L-Aspartic acid
CH$NAME: 2-Aminosuccinic acid
CH$COMPOUND_CLASS: Natural Product
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$LINK: KEGG C00049
CH$LINK: KNAPSACK C00001342
CH$LINK: NIKKAJI J9.169C
CH$LINK: PUBCHEM 3351
CH$LINK: INCHIKEY CKLJMWTZIZZHCS-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID7022621

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile)
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.713770 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 86.959152
MS$FOCUSED_ION: PRECURSOR_M/Z 133.06

PK$SPLASH: splash10-000i-9000000000-4b43567f4a446aed0828
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  67.953934 38.167732 4
  69.083160 20.210999 2
  70.008209 11.583912 1
  73.999908 58.823681 6
  74.983253 19.305882 2
  86.002350 1315.971924 131
  86.959152 10055.275391 999
  88.002235 690.266907 69
  90.158318 5.614882 1
  95.866074 5.929001 1
  97.964157 26.961952 3
  104.900665 10.153226 1
  114.416580 110.980537 11
  115.080551 107.654190 11
  115.956146 747.126099 74
  118.119843 5.565583 1
//