ACCESSION: MSBNK-NAIST-KNA00748
RECORD_TITLE: 6-Phospho-D-gluconic acid; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] 6-Phospho-D-gluconate (exact mass = 276.02463) and Phosphoenolpyruvate (exact mass = 167.98237) 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: 6-Phospho-D-gluconate
CH$NAME: 6-Phospho-D-gluconic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13O10P
CH$EXACT_MASS: 276.02463
CH$SMILES: OC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
CH$LINK: CHEBI
48928
CH$LINK: KEGG
C00345
CH$LINK: PUBCHEM 3638
CH$LINK: INCHIKEY
BIRSGZKFKXLSJQ-SQOUGZDYSA-N
CH$LINK: COMPTOX
DTXSID00872623
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.987977 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 275.017029
PK$SPLASH: splash10-00b9-0395110000-2750932cd6ae25cccbf8
PK$NUM_PEAK: 741
PK$PEAK: m/z int. rel.int.
100.362052 825.537048 1
102.148937 709.406555 1
103.108281 706.575134 1
103.330182 723.377625 1
103.504041 780.944153 1
103.920296 1928.756836 2
103.934708 672.051208 1
104.928110 1818.990479 2
105.228072 711.646423 1
106.952478 834.534607 1
110.199281 784.788757 1
110.694011 826.020691 1
111.263887 764.626038 1
111.949314 812.076477 1
112.910581 886.091858 1
113.240206 1002.304382 1
113.653871 758.740295 1
114.951622 5611.567871 6
117.930310 798.668518 1
118.254231 771.239807 1
119.126131 707.472717 1
119.224451 751.387634 1
119.963759 844.916077 1
120.385141 757.040710 1
120.769621 761.015808 1
121.482631 718.441467 1
121.714432 816.720398 1
123.324460 733.306824 1
123.576088 816.626892 1
128.237315 674.091003 1
129.018959 6025.136719 7
129.068811 820.178284 1
129.374089 763.778870 1
131.192365 704.789246 1
134.047025 5369.273438 6
134.795795 827.295227 1
136.892030 709.168396 1
138.979953 16604.591797 18
139.712132 876.757874 1
141.019146 1893.752197 2
147.120697 866.595154 1
148.964139 2867.936035 3
152.894641 2155.802002 2
152.917146 1621.415771 2
153.196550 854.398499 1
156.938943 3232.514404 4
156.982783 1181.821045 1
157.433018 767.926086 1
158.311842 851.450256 1
158.925159 7219.234375 8
158.962261 1748.866211 2
159.029683 3755.095947 4
160.892241 1117.249512 1
160.912292 1499.945313 2
165.591439 782.633484 1
165.911959 1440.071289 2
166.937381 986.487976 1
166.968355 2599.304688 3
166.971616 8846.495117 10
166.974877 235480.890625 255
166.976916 4218.791504 5
166.978139 11078.351563 12
166.981400 2124.756104 2
167.011163 1851.931885 2
167.738553 726.685974 1
167.978097 4918.417480 5
168.167464 696.479553 1
168.889574 17051.679688 18
168.899112 1038.553223 1
170.890140 1335.279785 1
174.748181 869.514343 1
174.927694 2434.752197 3
174.980159 1398.730225 2
175.300268 958.013489 1
176.897171 11108.042969 12
176.904284 1145.693359 1
176.906951 3160.904785 3
176.926068 15198.687500 16
176.929181 761.198547 1
177.036831 1771.384521 2
177.039946 44174.531250 48
177.043951 2103.747070 2
178.042878 1187.727783 1
179.248256 820.172058 1
179.520153 889.663513 1
180.990127 1168.116699 1
184.376251 2154.218262 2
184.893852 1310.528076 1
185.892031 1404.641846 2
186.038165 844.242859 1
187.427551 891.541687 1
188.293950 802.866394 1
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194.923261 13575.014648 15
194.926860 314286.843750 340
194.930974 13116.642578 14
194.935602 3121.463135 3
194.946401 658.863464 1
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194.974687 1153.100342 1
195.050321 20296.857422 22
195.128573 802.770203 1
195.926125 3852.047119 4
196.922651 20394.498047 22
196.931004 4689.602539 5
197.021363 1676.855713 2
197.686595 928.220764 1
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198.995913 1051.568604 1
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212.237737 912.082825 1
213.016228 1544.826416 2
214.224301 883.267273 1
216.610034 744.220154 1
216.898829 3141.443359 3
216.903657 2998.064941 3
216.908485 93776.523438 102
216.913314 3721.537598 4
216.991196 774.145325 1
217.908398 944.451721 1
218.884646 10824.872070 12
218.904226 6662.660156 7
218.912793 1585.952393 2
219.549371 961.056213 1
223.569842 821.578552 1
226.975157 1321.794434 1
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231.689909 816.712708 1
232.873758 3563.616211 4
232.883158 6532.888184 7
236.895101 1266.109863 1
236.908879 1127.925537 1
237.896434 1295.027344 1
238.064981 872.017029 1
238.857393 837.494812 1
238.904129 15884.465820 17
238.995547 2982.611084 3
240.858293 1099.013184 1
245.868112 3623.158691 4
245.993441 2376.322266 3
246.876361 872.986389 1
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247.838478 4066.395752 4
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248.855176 6448.745605 7
248.884846 891.433533 1
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275.002964 7888.908203 9
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275.016751 922153.375000 999
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275.030538 7707.113281 8
275.038294 2149.552002 2
275.040017 2029.575684 2
275.042603 1411.338379 2
275.050359 1635.565674 2
275.085697 856.267517 1
275.088283 1068.756348 1
275.096903 3239.083008 4
275.255588 1382.188477 1
276.012953 1191.415771 1
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276.763009 778.782043 1
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278.987588 819.705994 1
283.002770 930.483948 1
286.923364 13860.738281 15
286.927955 1164.044922 1
288.899438 4756.187012 5
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289.017296 1768.947266 2
289.024723 6091.041016 7
289.032150 211316.609375 229
289.039577 7477.301270 8
289.047004 1541.920898 2
289.348054 823.919006 1
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290.035537 12746.535156 14
291.036654 2987.020020 3
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292.942691 761.077454 1
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298.974632 5820.867188 6
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335.947402 1132.792236 1
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372.994143 17913.351563 19
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//
