MassBank Record: MSBNK-RIKEN_ReSpect-PT200730
ACCESSION: MSBNK-RIKEN_ReSpect-PT200730
RECORD_TITLE: D-galacturonate, (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, D(+)-Galacturonic acid monohydrate; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.
CH$NAME: D-galacturonate
CH$NAME: (2S,3R,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CH$NAME: D(+)-Galacturonic acid monohydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Sugar CLASS3 Monosaccharide
CH$FORMULA: C6H10O7
CH$EXACT_MASS: 194.139
CH$SMILES: C1(C(C(OC(C1O)O)C(=O)O)O)O
CH$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)
CH$LINK: CAS
685-73-4
CH$LINK: INCHIKEY
AEMOLEFTQBMNLQ-UHFFFAOYSA-N
AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 193.03485
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 192.0 911
131.0351 51.76 246
133.0132 30.52 145
193.0349 123.8 588
//
system version 2.2.6-SNAPSHOT