MassBank Record: KNA00636



 D-Gluconic acid; LC-ESI-ITFT; MS; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00636
RECORD_TITLE: D-Gluconic acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] D-Gluconic acid (exact mass = 196.0583) and Guanine (exact mass = 151.04941) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: D-Gluconic acid CH$NAME: D-Gluconate CH$NAME: D-gluco-Hexonic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C6H12O7 CH$EXACT_MASS: 196.05830 CH$SMILES: OCC(O)C(O)C(O)C(O)C(O)=O CH$IUPAC: InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13) CH$LINK: CAS 526-95-4 CH$LINK: CHEBI 33198 CH$LINK: KEGG C00257 CH$LINK: KNAPSACK C00007303 CH$LINK: NIKKAJI J3.286G CH$LINK: PUBCHEM 3556 CH$LINK: INCHIKEY RGHNJXZEOKUKBD-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.455307 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 150.041748
PK$SPLASH: splash10-0udj-0903100000-1bf9ea830a442ac5b450 PK$NUM_PEAK: 471 PK$PEAK: m/z int. rel.int. 106.028376 1242.483154 1 107.034651 1713.923584 1 107.036325 45127.144531 20 108.020526 21311.328125 9 108.039830 1177.968262 1 112.985648 13017.057617 6 116.071594 1592.399170 1 126.028570 1405.077393 1 126.029639 2170.864014 1 126.030708 45810.507813 20 126.032847 2716.074463 1 129.019236 8699.047852 4 132.031316 6572.348633 3 132.988956 1507.744995 1 133.007792 1955.490845 1 133.009241 2587.434326 1 133.010980 2495.748291 1 133.011849 1582.142822 1 133.013298 10166.347656 4 133.015617 341491.656250 151 133.017936 12046.264648 5 133.020544 2329.609131 1 133.022863 1499.464111 1 133.042286 1197.581055 1 134.012432 1782.005249 1 134.018587 13157.000000 6 134.047025 3178.435791 1 139.006887 4727.929199 2 140.046256 2143.923340 1 148.952461 1546.298584 1 149.907376 1199.589722 1 149.945874 5164.429688 2 150.000005 1138.026611 1 150.002435 1349.070679 1 150.009724 11387.653320 5 150.012154 1782.657349 1 150.014584 1453.565186 1 150.015625 2145.600342 1 150.017361 2122.519775 1 150.020485 3357.328369 1 150.021874 1961.346558 1 150.023610 1821.737183 1 150.024304 1459.343628 1 150.026387 3235.604736 1 150.028123 3595.117920 2 150.029512 1528.650757 1 150.030206 2768.578125 1 150.032289 9599.204102 4 150.032984 9728.023438 4 150.036109 16836.500000 7 150.037150 13044.475586 6 150.038886 75451.757813 33 150.041664 2258567.000000 999 150.044442 71883.648438 32 150.047567 15587.078125 7 150.049304 4498.404785 2 150.050693 9923.359375 4 150.051734 7381.124512 3 150.054860 3187.675049 1 150.055902 1777.851929 1 150.056944 3564.990723 2 150.057638 2848.605957 1 150.059722 1912.609253 1 150.061111 1353.078125 1 150.063195 2249.972656 1 150.064931 1284.481323 1 150.066321 2313.225098 1 150.068405 2123.594482 1 150.070141 1460.496094 1 150.071531 1883.425415 1 150.073615 11229.524414 5 150.084035 1227.668457 1 150.137894 4797.546875 2 151.025672 8979.166016 4 151.035841 1791.524536 1 151.038997 33240.109375 15 151.042154 2799.560303 1 151.044959 95670.664063 42 152.042057 1644.110718 1 152.045954 2788.617432 1 152.048079 1418.263672 1 159.029683 1163.565674 1 172.006022 3355.873291 1 177.039946 5964.698242 3 184.349293 2191.674561 1 186.014197 1171.932373 1 186.018510 72156.023438 32 186.022345 1958.845825 1 187.021958 3587.278320 2 188.015524 21040.982422 9 189.018992 1178.786743 1 194.887275 1239.139526 1 194.908352 4133.300293 2 194.977774 1692.573120 1 194.992177 1376.622925 1 195.002980 9530.310547 4 195.006582 1926.095825 1 195.007611 1890.300415 1 195.009669 1284.390991 1 195.011727 1651.480225 1 195.014299 1544.995483 1 195.018930 2617.103271 1 195.020988 1322.662720 1 195.023046 1869.849731 1 195.024590 1599.246338 1 195.027163 2226.142822 1 195.030250 3350.912598 1 195.033338 2465.158203 1 195.036425 7855.874512 3 195.037455 8425.531250 4 195.042086 14477.811523 6 195.043630 8641.281250 4 195.046203 61186.804688 27 195.050321 2232082.750000 987 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