MassBank Record: PR100504



 D-(+)-Galacturonic 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) \n

ACCESSION: PR100504
RECORD_TITLE: D-(+)-Galacturonic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2009.09.10, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: D(+)-Galacturonic acid CH$NAME: D-galacturonate CH$NAME: D-(+)-Galacturonic acid CH$COMPOUND_CLASS: Carboxylic acids CH$FORMULA: C6H10O7 CH$EXACT_MASS: 194.04265 CH$SMILES: OC(=O)[C@@H](O1)[C@H](O)[C@H](O)[C@@H](O)C(O)1 CH$IUPAC: InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2+,3+,4-,6?/m0/s1 CH$LINK: CAS 685-73-4 CH$LINK: CHEMSPIDER 388354 CH$LINK: KEGG C00333 CH$LINK: KNAPSACK C00001120 CH$LINK: PUBCHEM CID:439215 CH$LINK: INCHIKEY AEMOLEFTQBMNLQ-YMDCURPLSA-N
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$MASS_SPECTROMETRY: DATE 2008.07.28 AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%HCOOH) / H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 193.03485 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-00di-9600000000-804a3f646db01de58f7b PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 59.0154 83.39 396 71.0147 199.5 947 72.9936 210.5 999 73.0306 56.08 266 85.0297 139.6 663 89.0245 69.3 329 95.0132 23.49 111 101.0242 72.4 344 103.0036 57.93 275 113.0243 192 911 131.0351 51.76 246 133.0132 30.52 145 193.0349 123.8 588 //