ACCESSION: MSBNK-RIKEN-PR100504
RECORD_TITLE: D-(+)-Galacturonic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: D(+)-Galacturonic acid
CH$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_MODE 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 A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B 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
//