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MassBank Record: MSBNK-RIKEN-PR100880

D-Tartaric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

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

ACCESSION: MSBNK-RIKEN-PR100880
RECORD_TITLE: D-Tartaric acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D-Tartaric acid
CH$NAME: D-Tartrate
CH$NAME: D-Threaric acid
CH$NAME: (2S,3S)-(?)-Tartaric acid
CH$NAME: 2,3-Dihydroxybutanedioic Acid
CH$NAME: D(-)-2,3-Dihydroxysuccinic Acid
CH$COMPOUND_CLASS: Aldaric acids
CH$FORMULA: C4H6O6
CH$EXACT_MASS: 150.01644
CH$SMILES: OC(=O)[C@@H](O)[C@H](O)C(O)=O
CH$IUPAC: InChI=1S/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/t1-,2-/m0/s1
CH$LINK: CAS 147-71-7
CH$LINK: CHEMSPIDER 388726
CH$LINK: KEGG C02107
CH$LINK: PUBCHEM CID:439655
CH$LINK: INCHIKEY FEWJPZIEWOKRBE-LWMBPPNESA-N
CH$LINK: COMPTOX DTXSID4043775

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 149.00864
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000b-7900000000-726ac5a26ac0040576be
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  59.0158 2.849 85
  72.9935 10.11 302
  74.9899 1.987 59
  87.0094 21.79 651
  103.0044 2.898 87
  104.9287 2.48 74
  148.9030 5.961 178
  149.0086 33.43 999
//

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