ACCESSION: MSBNK-NAIST-KNA00546
RECORD_TITLE: D-Gluconic acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, 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 A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
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139.154703 852.534058 1
139.892016 1936.682495 3
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140.371840 752.270264 1
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144.958792 1161.536621 2
145.436109 809.814697 1
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151.021464 1823.000854 2
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195.050321 752836.437500 999
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195.192960 1010.799072 1
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214.567111 817.359985 1
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1482.955151 3794.971680 5
//
