ACCESSION: MSBNK-NAIST-KNA00336
RECORD_TITLE: alpha-D-Glucose 6-phosphate; LC-ESI-ITFT; MS; POS
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
COMMENT: [Spectral] alpha-D-Glucose 6-phosphate (exact mass = 260.02972) and L-Isoleucine (exact mass = 131.09463) 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 POSITIVE
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 6.760568 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 154.016769
PK$SPLASH: splash10-0w93-0931100000-cbe3bfdda725e97230fd
PK$NUM_PEAK: 461
PK$PEAK: m/z int. rel.int.
100.110334 2049.307617 1
100.111848 150549.484375 45
100.113172 1826.289673 1
100.113740 2592.227539 1
101.095891 21360.285156 6
101.115285 4213.731934 1
102.012726 8314.266602 2
102.033748 23068.931641 7
102.091202 13549.747070 4
102.535127 1864.963257 1
104.070259 4222.359863 1
107.069996 29545.593750 9
108.011154 3716.486328 1
109.027969 2189.740723 1
110.019746 41447.816406 12
110.521705 1829.479370 1
111.020036 11463.921875 3
111.116655 2299.969238 1
112.017680 2413.954102 1
113.059480 6909.739746 2
113.963144 4220.762695 1
114.072836 1729.144897 1
114.127396 4309.115723 1
115.111540 4834.086426 1
116.052483 2277.691895 1
118.067876 1804.805298 1
119.063532 2433.402344 1
121.064566 49492.605469 15
122.068131 3027.908691 1
125.986214 2601.855957 1
127.039014 82952.117188 25
127.111258 1729.603638 1
128.106983 48194.277344 14
129.127203 31966.265625 9
130.007768 17921.826172 5
130.031851 4915.107910 1
130.049778 8078.938477 2
130.122362 2793.299316 1
130.158817 14077.450195 4
130.492108 3141.087402 1
131.929704 7636.008789 2
132.099600 3830.637207 1
132.101894 365016.187500 108
132.103615 4505.032715 1
132.104475 4364.873047 1
133.079206 78594.085938 23
133.105017 8617.192383 3
134.039259 8133.095703 2
135.998285 2961.430664 1
135.999783 1897.817993 1
136.003677 3417.847656 1
136.006374 202440.156250 60
136.008171 2739.529785 1
136.009070 2273.376465 1
136.021355 11125.130859 3
136.061216 4195.071777 1
137.009542 3478.982422 1
137.132305 114561.250000 34
137.511638 2641.421387 1
138.002106 2021.411011 1
138.091257 109786.929688 33
138.135712 6651.417480 2
139.094691 3860.504883 1
141.958490 14704.542969 4
142.122524 3928.759766 1
143.039341 53120.695313 16
143.106576 1965.719360 1
143.142799 3227.168457 1
144.023479 1999.989380 1
145.133328 2600.981445 1
147.095215 4140.018066 1
149.020499 2950.669434 1
149.023248 262715.906250 78
149.025653 3000.155762 1
149.026684 2723.197754 1
149.940109 4009.502930 1
150.026845 7685.562500 2
151.035356 1773.069702 1
151.096379 31888.757813 9
151.111816 1813.842407 1
153.464130 2955.645996 1
153.492143 1693.563843 1
153.832502 2791.096191 1
153.916868 4752.168945 1
153.955468 2918.317383 1
153.983255 10604.715820 3
153.986142 2303.267090 1
153.992639 2673.000488 1
153.994083 1807.645386 1
153.999497 5147.209961 2
154.003468 2568.288574 1
154.004190 2754.804199 1
154.005634 3465.096680 1
154.008161 10625.845703 3
154.009244 4494.621582 1
154.010688 11753.504883 3
154.011771 4549.174805 1
154.013937 43215.234375 13
154.016825 3371525.750000 999
154.018992 41425.859375 12
154.020075 39820.507813 12
154.021519 3550.195801 1
154.022602 10661.891602 3
154.023685 4642.618164 1
154.025852 11593.149414 3
154.028018 3416.101563 1
154.028740 2528.621582 1
154.030184 2695.055664 1
154.033073 2027.627563 1
154.036684 2180.255859 1
154.040295 3103.604004 1
154.050046 11183.717773 3
154.064132 1769.540405 1
154.078219 2998.069336 1
154.116519 5117.324707 2
154.201118 3003.165527 1
154.216310 2188.475098 1
154.572512 3009.886719 1
154.989704 5985.515625 2
155.013761 3391.875000 1
155.015948 15775.813477 5
155.019958 76837.453125 23
155.022510 1769.689819 1
155.023240 1921.162720 1
155.142891 92944.906250 28
156.009365 2169.130859 1
156.012310 126930.500000 38
156.020408 12203.339844 4
156.145638 6072.301758 2
156.983752 3102.749023 1
158.002552 24527.605469 7
158.091498 2181.149902 1
158.096003 99643.242188 30
158.117407 1794.343628 1
158.961247 3727.796387 1
159.099132 4609.482910 1
159.103680 2008.643433 1
159.112399 21125.867188 6
161.005667 6032.209961 2
161.110293 2511.437500 1
162.520060 1917.101440 1
163.129523 4588.175781 1
163.132671 361788.593750 107
163.135426 4071.718262 1
163.136607 3721.562988 1
164.136124 22186.402344 7
166.017768 3115.742188 1
167.012526 9833.160156 3
167.033727 49272.917969 15
168.013372 58683.339844 17
168.123257 3226.965332 1
170.011674 61696.917969 18
170.096285 110957.375000 33
170.153706 2418.889648 1
170.508935 3800.201660 1
170.961081 2880.164551 1
171.032459 1706.521851 1
171.099654 6294.939941 2
171.110223 4389.152832 1
171.136861 2133.063965 1
171.138976 71685.375000 21
171.141936 5116.190918 2
171.145742 20558.113281 6
171.149125 1579746.125000 468
171.152086 16784.873047 5
171.152932 15856.579102 5
171.155892 5256.524902 2
171.157161 2131.654785 1
171.159699 4421.484863 1
171.162237 1771.622681 1
171.188041 4686.377441 1
171.958919 2088.229492 1
171.992572 2159.694336 1
172.112355 2337.972656 1
172.140933 3372.927734 1
172.146053 6341.514648 2
172.152452 135597.437500 40
172.169092 8885.489258 3
172.956066 115937.289063 34
172.958644 2438.679199 1
172.976690 32138.974609 10
173.078147 3642.368164 1
173.080297 1964.857300 1
174.124112 4126.258789 1
174.127584 438015.718750 130
174.130622 4920.983398 1
174.131924 4353.432129 1
174.952951 23561.789063 7
174.956448 2202.033691 1
175.035592 3972.448242 1
175.089843 77472.492188 23
175.095970 2089.717285 1
175.130548 37157.527344 11
176.092758 1699.164185 1
176.142644 2804.958496 1
178.035287 16908.656250 5
178.494745 17875.375000 5
179.060032 2135.059570 1
179.063653 158114.265625 47
180.066718 3410.947754 1
180.158947 4367.718750 1
181.032680 1991.031128 1
181.058907 1705.984497 1
182.028700 47762.386719 14
182.138225 2245.277832 1
182.189773 2585.281250 1
182.984796 39283.417969 12
183.988035 2121.751953 1
185.979176 23336.275391 7
186.006007 1812.937622 1
186.184865 55700.554688 17
187.081586 1845.565796 1
187.122676 7369.651367 2
187.126544 723162.187500 214
187.129445 9435.476563 3
187.130895 8518.093750 3
187.138632 2004.740112 1
187.171034 2356.628418 1
187.187964 3034.337402 1
187.976039 4453.100098 1
188.125088 1992.268433 1
188.129475 43260.964844 13
188.142635 3143.604492 1
189.121821 20013.445313 6
189.141473 2127.051270 1
189.148352 1958.050903 1
190.028489 2904.417969 1
191.021456 2585.367188 1
194.117473 13668.689453 4
194.174190 3205.012207 1
195.087107 4152.114746 1
195.122110 46302.128906 14
196.007514 3653.878418 1
196.153765 13812.514648 4
199.007921 4333.921875 1
199.036029 3969.513184 1
199.176125 3322.578125 1
199.180373 262868.156250 78
199.183559 4230.561035 1
199.185152 2202.829102 1
200.142234 1884.045532 1
200.183421 11901.751953 4
200.200542 1988.323120 1
203.066716 2560.329590 1
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205.971990 1832.278931 1
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207.093814 3209.941406 1
208.132918 2091.570313 1
208.190213 30857.779297 9
210.127097 6273.043457 2
213.159308 2880.013672 1
213.982887 4060.386719 1
214.002990 2247.833008 1
214.216026 3174.299316 1
215.157172 4347.482422 1
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219.103876 2460.374023 1
219.174341 2775.565918 1
220.111991 68235.382813 20
221.115280 7034.224609 2
223.063237 107906.085938 32
223.117364 1724.470581 1
223.132473 4251.358887 1
224.062720 3986.916992 1
224.066521 2055.872559 1
225.010271 10384.976563 3
225.016009 579615.000000 172
225.019834 6151.392578 2
225.021747 6294.571289 2
225.060006 3707.123047 1
225.195906 6327.943848 2
226.018390 17292.683594 5
226.158371 9623.800781 3
227.019085 2581.010254 1
228.231451 24687.814453 7
229.234440 1782.053589 1
232.168425 3405.994629 1
232.989128 2502.047852 1
233.168586 1874.536743 1
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234.177930 3049.636719 1
235.168638 2409.249512 1
239.148895 1959.905884 1
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242.959732 3030.904785 1
243.009096 2701.166992 1
243.014105 3272.973633 1
243.016251 2736.736816 1
243.020545 7396.941406 2
243.026270 1104816.375000 327
243.030563 11698.982422 3
243.032710 9642.569336 3
243.037720 3437.401855 1
243.044161 3028.100586 1
243.092119 2477.402344 1
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244.033387 1742.427612 1
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250.200711 2048.814941 1
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255.155987 2969.781738 1
256.262765 4156.976074 1
260.963225 3318.288086 1
261.015788 2380.090820 1
261.018177 3326.604980 1
261.030922 14231.964844 4
261.037295 1438978.750000 426
261.042075 15547.123047 5
261.044465 13252.740234 4
261.057211 3344.363281 1
261.110599 3732.463379 1
261.167989 2960.716797 1
261.257300 1872.360718 1
261.984653 3117.370605 1
262.039928 64836.246094 19
262.043133 4820.562012 1
263.040291 8794.576172 3
267.171326 2427.335449 1
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268.080989 1847.532349 1
273.169032 2824.651855 1
274.158392 3525.764648 1
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277.204260 3387.282715 1
278.063189 80612.367188 24
278.203372 3047.779785 1
278.231421 13583.791992 4
279.066071 2631.079590 1
279.158552 42811.238281 13
279.162076 4613.376465 1
280.161171 4668.588867 1
282.221186 41397.312500 12
282.224768 3549.786621 1
283.018101 102931.445313 30
283.022598 2110.149902 1
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330.998575 8792.942383 3
336.237656 2203.116699 1
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392.129270 9875.846680 3
392.273046 3203.534180 1
392.286254 190457.125000 56
392.296527 2513.599121 1
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393.954317 3730.802734 1
394.277967 3159.592773 1
403.339303 2601.822266 1
413.263556 3282.031250 1
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414.045395 592456.187500 176
414.056534 4915.549805 1
414.061309 4092.287109 1
415.040190 1996.791138 1
415.048175 26876.259766 8
416.040177 10354.042969 3
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426.363342 3219.300293 1
427.359495 5598.543457 2
427.376183 8981.791992 3
436.026335 2892.179199 1
436.327446 2761.300781 1
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436.353270 3122.262207 1
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651.311915 4844.506836 1
674.073248 19409.681641 6
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727.993931 1919.297485 1
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803.075536 2166.923340 1
934.102096 4553.013672 1
1121.997036 2140.145996 1
1221.987792 5087.518066 2
1321.992409 6906.161621 2
1421.987910 2782.904785 1
//
