ACCESSION: MSBNK-NAIST-KNA00724
RECORD_TITLE: alpha-D-Glucose 6-phosphate; 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] alpha-D-Glucose 6-phosphate (exact mass = 260.02972) and 3-Sulfino-L-alanine (exact mass = 153.00958) 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: alpha-D-Glucose 6-phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C6H13O9P
CH$EXACT_MASS: 260.02972
CH$SMILES: O[C@@H](O1)[C@H](O)[C@@H](O)[C@H](O)[C@H]1COP(O)(O)=O
CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
CH$LINK: CHEBI
17665
CH$LINK: KEGG
C00668
CH$LINK: PUBCHEM 3937
CH$LINK: INCHIKEY
NBSCHQHZLSJFNQ-DVKNGEFBSA-N
CH$LINK: COMPTOX
DTXSID10889328
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 6.736633 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 259.021973
PK$SPLASH: splash10-0aor-0390250000-9d64a65d6bf8f969f4fb
PK$NUM_PEAK: 306
PK$PEAK: m/z int. rel.int.
101.024465 2190.348145 1
138.974381 1872.916016 1
138.975929 1605.819092 1
138.977476 3378.896973 1
138.979953 118703.093750 38
138.982429 4645.969727 1
150.979747 2825.383301 1
151.969472 4392.450195 1
151.988941 1664.012817 1
151.993190 3435.531982 1
151.994606 3430.576904 1
151.996022 9881.625000 3
151.997084 9464.406250 3
151.998854 31733.541016 10
152.002041 853329.937500 273
152.004873 34004.566406 11
152.007706 10640.933594 3
152.010538 3707.985840 1
152.034619 4551.841309 1
152.099808 2169.475586 1
153.001495 4051.326660 1
153.005071 16531.410156 5
153.997840 31338.960938 10
154.006145 5380.046875 2
160.962052 2711.391357 1
162.838737 1593.794678 1
167.993317 2722.768555 1
167.997019 88124.617188 28
168.000310 2687.962158 1
168.990385 24436.921875 8
177.936103 2857.560303 1
180.948271 2083.267090 1
183.991833 4191.250000 1
184.352604 1964.484619 1
186.865012 3861.457031 1
188.861978 1597.582764 1
198.996443 5580.768555 2
199.000686 153944.765625 49
199.005460 5242.260254 2
199.009173 1915.040039 1
200.004224 4227.231445 1
200.906649 2746.358154 1
201.004604 1975.839844 1
212.902908 2032.656494 1
222.958476 1806.328369 1
223.000624 12965.302734 4
228.875424 9043.105469 3
229.011556 1801.608643 1
230.872543 1650.531006 1
241.010910 7180.378906 2
241.897680 6111.132324 2
242.917341 5458.247559 2
243.894522 1693.477417 1
249.905756 1719.001709 1
249.969211 2293.465332 1
252.919806 2792.447754 1
258.658943 2403.480957 1
258.804405 5896.779297 2
258.884658 2076.202148 1
258.926373 1722.584717 1
258.934244 1611.347290 1
258.949202 13001.064453 4
258.956287 3232.374023 1
258.959437 1699.537964 1
258.964161 2616.533691 1
258.968885 3760.012451 1
258.972822 2657.229980 1
258.975184 1855.087158 1
258.983845 2535.292969 1
258.986208 3212.619873 1
258.989357 2749.029053 1
258.993295 5855.857422 2
258.997232 2670.932861 1
258.999595 3620.906494 1
259.002745 12562.140625 4
259.009045 29565.619141 9
259.010620 25743.929688 8
259.015345 88533.281250 28
259.021646 3122545.000000 999
259.028734 101941.804688 33
259.034248 32604.345703 10
259.040549 11712.277344 4
259.043700 4074.760254 1
259.047639 2297.218506 1
259.050002 6432.352539 2
259.054728 2935.053467 1
259.057879 3438.610107 1
259.059455 1890.575439 1
259.070484 2249.568848 1
259.075999 3494.044922 1
259.086241 2575.355469 1
259.088605 1716.141846 1
259.094908 12651.439453 4
259.239949 5060.055176 2
260.012129 1777.314453 1
260.018466 5177.862793 2
260.024804 183159.562500 59
260.031933 5859.339355 2
260.927062 3642.501465 1
261.025832 40150.812500 13
262.029447 2222.231934 1
272.087422 2353.934570 1
282.980285 2435.737061 1
287.925934 2001.017578 1
288.896655 1566.714478 1
300.989892 1815.947998 1
302.938911 3372.703125 1
305.011562 58714.996094 19
306.014403 2620.132080 1
306.076106 23847.242188 8
307.006952 4054.103027 1
307.079123 2690.598145 1
316.980796 9293.322266 3
318.957188 1911.525391 1
318.977637 4593.111816 1
320.948862 10555.023438 3
322.883602 3001.238037 1
326.993535 17577.125000 6
328.969745 8357.632813 3
336.999204 2480.083252 1
338.959635 2870.462402 1
347.909740 4197.828125 1
348.917269 5290.995605 2
348.928351 1597.024292 1
350.914450 1806.064941 1
356.925872 2263.041748 1
356.989580 13510.181641 4
357.922948 3238.170654 1
358.930633 2749.199463 1
360.969175 3705.612305 1
366.938981 1788.642090 1
378.966166 1610.887451 1
382.904838 3606.724365 1
411.885354 2054.817871 1
412.003828 3434.959229 1
412.010148 2783.598145 1
412.018048 13850.310547 4
412.030689 511842.625000 164
412.044910 12670.083984 4
412.055972 3865.111328 1
412.060713 2130.040283 1
412.177682 1702.174561 1
413.034330 48867.460938 16
414.027317 18274.970703 6
414.035275 8771.253906 3
428.025679 23376.982422 7
433.998316 4105.181152 1
434.013690 125960.085938 40
434.027356 2846.619385 1
435.016470 9911.957031 3
435.990049 24403.085938 8
436.008969 3375.804688 1
436.017569 4008.551270 1
436.992787 1640.001953 1
442.925724 6788.298828 2
444.021430 1740.634277 1
449.977726 5900.653809 2
449.986743 3012.288330 1
450.008385 3074.618896 1
453.953293 4714.631836 2
454.950834 4214.771973 1
455.947987 42512.824219 14
455.995815 6229.183594 2
456.946577 2888.666504 1
456.952113 2021.519531 1
457.944748 4245.985352 1
459.085543 2369.436523 1
463.955839 1594.289307 1
465.950384 30076.056641 10
466.955343 1993.179199 1
467.952081 2007.017822 1
473.959138 2287.537842 1
477.929618 1872.062500 1
502.945639 2794.734131 1
518.435203 1656.617432 1
518.845802 4412.707520 1
518.901628 2053.263184 1
518.968630 2816.325928 1
518.995435 4222.174316 1
519.004370 3557.541504 1
519.013306 10373.523438 3
519.020008 9614.892578 3
519.031178 31935.203125 10
519.051285 1587100.875000 508
519.069158 35331.648438 11
519.087033 11624.644531 4
519.104909 4197.570313 1
519.131724 1888.149170 1
519.145133 1790.543457 1
519.256889 3551.371338 1
520.033477 4131.751465 1
520.055883 208997.125000 67
520.073809 4467.986328 1
521.054412 40505.453125 13
522.058074 4063.765137 1
541.011599 2859.616211 1
541.032997 191257.906250 61
541.052018 3778.377930 1
542.035352 16761.810547 5
543.009416 21093.492188 7
543.038104 6130.327148 2
544.012476 3165.878174 1
551.934588 1977.763428 1
557.008564 6896.068848 2
560.973674 3536.158203 1
561.971567 2954.639893 1
562.170458 1680.107300 1
562.967078 34438.570313 11
563.970297 4301.835938 1
564.165187 1889.185547 1
564.963515 1604.036255 1
565.039635 7590.075684 2
566.104382 12610.917969 4
571.964246 4207.816895 1
572.970892 5466.752441 2
579.016934 2082.182617 1
584.950642 2757.100342 1
587.022265 15732.736328 5
588.999573 1602.486694 1
602.987660 3606.480469 1
608.950950 5453.782715 2
609.004896 1650.842407 1
610.943166 2272.523193 1
611.142925 7167.092773 2
618.958228 3923.776367 1
672.060243 50990.261719 16
673.065321 7052.063477 2
674.066043 3171.260986 1
688.057910 2302.894531 1
694.043502 25776.607422 8
695.046383 4149.408691 1
696.020215 7196.366211 2
710.007357 4166.791016 1
713.984349 2164.456299 1
715.978148 19178.519531 6
716.025204 4039.947266 1
716.978181 4272.093750 1
724.973276 2753.036133 1
725.981134 10237.564453 3
726.983687 2805.572754 1
737.960802 1833.824707 1
740.033123 2244.962891 1
747.961803 3035.238525 1
779.043064 1710.692871 1
779.055388 1850.408936 1
779.080038 118377.382813 38
779.112907 1859.162842 1
780.083459 16869.925781 5
781.088820 4984.286133 2
801.062639 32229.148438 10
802.065924 5417.669922 2
803.040998 10408.931641 3
808.116724 1827.641602 1
817.026421 5232.693359 2
822.997773 12010.013672 4
823.046843 6181.830566 2
823.997871 2618.132324 1
825.022178 1588.186523 1
825.071429 7065.724121 2
833.004146 8334.339844 3
834.004342 2149.098389 1
844.977908 1966.590820 1
847.056057 5180.445801 2
848.058345 2181.870605 1
849.029695 4561.026855 1
863.016399 1856.127686 1
868.986715 1809.143555 1
878.988833 2090.167725 1
905.974967 3290.498047 1
932.090525 13433.662109 4
933.096718 4556.050293 1
934.099147 1639.853027 1
954.074101 4207.637695 1
956.048117 4248.479004 1
976.008831 4626.164551 1
978.034012 1847.422119 1
985.005529 1775.644775 1
986.016734 2316.743408 1
997.993621 1631.281006 1
1005.975263 14748.814453 5
1006.970641 3766.979980 1
1039.112967 5392.873535 2
1061.092474 4990.504883 2
1063.060817 1818.654785 1
1083.022226 2140.960693 1
1085.099203 2308.442383 1
1093.030069 3698.566162 1
1105.965432 22230.449219 7
1106.973704 3486.189453 1
1155.963226 5713.699707 2
1165.985321 3130.196777 1
1192.119704 1889.361816 1
1205.956640 7995.014160 3
1255.953397 15441.195313 5
1256.954705 4734.588867 2
1257.948782 6425.701172 2
1258.952477 2176.312500 1
1265.978062 7340.185547 2
1355.948671 11700.222656 4
1356.939715 3227.014648 1
1357.941301 4081.591309 1
1365.974981 6044.010254 2
1455.936047 6955.638184 2
1456.933658 1663.371460 1
1457.942812 2227.973145 1
1465.969084 3156.461670 1
//
