MassBank Record: KNA00546



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

ACCESSION: KNA00546
RECORD_TITLE: D-Gluconic acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.18, 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

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$CHROMATOGRAPHY: RETENTION_TIME 5.706950 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 195.050552
PK$SPLASH: splash10-0002-0912020000-ed394aea8d30d27ddbaf PK$NUM_PEAK: 512 PK$PEAK: m/z int. rel.int. 100.156455 744.416748 1 100.233385 731.985352 1 100.287630 725.950806 1 100.367561 671.165405 1 100.923057 809.221680 1 102.476632 694.899536 1 104.037282 764.588989 1 104.177362 720.413818 1 105.206662 720.866211 1 105.383850 763.812500 1 105.461562 698.610962 1 106.737978 668.030090 1 106.943493 694.582703 1 108.018617 1682.008911 2 108.020314 48286.632813 64 108.022223 1522.856812 2 109.622590 796.565796 1 109.912872 732.325928 1 110.008726 697.903198 1 110.176991 802.458374 1 111.509086 854.018555 1 112.928037 713.647095 1 112.983606 1112.657104 1 112.985648 32749.259766 43 112.986782 905.695190 1 112.987690 1195.994507 2 113.581110 739.140869 1 113.622287 803.033081 1 113.643342 727.980713 1 114.235021 754.315796 1 114.458411 755.711060 1 114.645341 801.151245 1 114.874588 767.977417 1 114.951622 3060.366211 4 114.965827 887.326904 1 115.457403 961.769165 1 115.996972 700.491211 1 117.136843 950.554443 1 117.355351 831.900146 1 121.946897 852.487549 1 121.949950 775.670898 1 123.771233 776.343994 1 123.873016 752.700317 1 124.014837 978.061035 1 125.839799 815.123291 1 126.030708 6844.116699 9 128.544602 903.120728 1 129.015360 945.589966 1 129.018959 2189.948242 3 131.384776 778.135498 1 133.015327 5014.368652 7 135.642738 785.489258 1 136.955598 829.526733 1 139.006887 10282.721680 14 139.154703 852.534058 1 139.892016 1936.682495 3 140.046256 3650.336426 5 140.371840 752.270264 1 140.565910 765.139526 1 140.966957 983.264893 1 141.287192 793.324341 1 142.890974 1810.071655 2 143.889796 2880.885742 4 144.891220 1156.517456 2 144.958792 1161.536621 2 145.436109 809.814697 1 145.890482 3350.029297 4 146.979873 819.018188 1 148.011744 1030.346680 1 148.252225 814.127686 1 148.952461 6078.086914 8 150.018055 3570.525879 5 150.456422 923.739624 1 151.020412 2496.333984 3 151.021464 1823.000854 2 151.022867 7858.116699 10 151.026022 240633.781250 319 151.028126 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