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MassBank Record: KO001924

Tartronic 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: KO001924
RECORD_TITLE: Tartronic 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 T050

CH$NAME: Tartronate
CH$NAME: Hydroxymalonic acid
CH$NAME: Tartronic acid
CH$NAME: Hydroxymalonate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C3H4O5
CH$EXACT_MASS: 120.00587
CH$SMILES: OC(C(O)=O)C(O)=O
CH$IUPAC: InChI=1S/C3H4O5/c4-1(2(5)6)3(7)8/h1,4H,(H,5,6)(H,7,8)
CH$LINK: CAS 80-69-3
CH$LINK: CHEBI 16513
CH$LINK: KEGG C02287
CH$LINK: NIKKAJI J4.253F
CH$LINK: PUBCHEM SID:5343
CH$LINK: INCHIKEY ROBFUDYVXSDBQM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6075358

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 119
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9000000000-3b2f9b0a130dd49117a1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  36.800 44554.5 1
  41.900 89109.0 2
  45.000 99010.0 2
  46.800 579208.5 14
  57.000 12331695.5 293
  59.000 42084200.5 999
  73.100 1143565.5 27
  75.100 12599022.5 299
  96.200 282178.5 7
  118.800 2881191.0 68
//

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