ACCESSION: MSBNK-NAIST-KNA00764
RECORD_TITLE: Glycerone 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] Glycerone phosphate (exact mass = 169.99802) and beta-D-Fructose 1,6-bisphosphate (exact mass = 339.99605) and NADP+ (exact mass = 743.07545) 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: Glycerone phosphate
CH$NAME: Dihydroxyacetone phosphate
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C3H7O6P
CH$EXACT_MASS: 169.99802
CH$SMILES: OCC(=O)COP(O)(O)=O
CH$IUPAC: InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
CH$LINK: CHEBI
16108
CH$LINK: KEGG
C00111
CH$LINK: KNAPSACK
C00007560
CH$LINK: PUBCHEM 3411
CH$LINK: INCHIKEY
GNGACRATGGDKBX-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6058768
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 6.852058 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 338.987701
PK$SPLASH: splash10-014u-0889312210-3bc4d00b3df95cc4d682
PK$NUM_PEAK: 562
PK$PEAK: m/z int. rel.int.
103.091864 729.132813 3
106.918633 818.637207 3
108.062111 863.192993 3
110.482423 810.231934 3
112.937107 1162.787842 4
113.209705 817.177246 3
115.199307 744.251831 3
115.486941 898.534180 3
115.888709 827.160767 3
116.599777 700.360107 3
117.994213 957.175049 3
118.509260 804.298828 3
119.562861 768.754761 3
121.151662 768.341675 3
123.133469 807.975220 3
123.626195 726.216553 3
125.198174 733.927368 3
127.590087 933.174683 3
128.313347 909.478760 3
129.833203 824.896484 3
134.046731 1069.382446 4
134.576081 751.082275 3
135.874646 749.595093 3
137.986396 871.921021 3
138.120012 819.996460 3
138.721839 745.276733 3
138.979643 5737.795898 20
139.006578 1832.690552 7
139.603619 739.039795 3
141.735316 785.793823 3
141.762418 715.386597 3
142.876130 871.027100 3
143.034687 4196.257813 15
145.707880 798.845337 3
146.453747 899.396240 3
146.526437 854.979370 3
146.967081 808.849976 3
148.272689 933.401855 3
150.979747 4144.772461 15
152.461231 865.311279 3
152.698024 745.748779 3
153.352504 720.853027 3
154.927777 1821.567261 7
154.938343 829.713867 3
154.974421 813.142212 3
156.528557 934.957275 3
156.728174 743.515747 3
158.924781 12080.017578 43
160.841743 1618.155396 6
161.181423 762.657837 3
162.838345 2783.592773 10
163.016726 699.416504 2
164.780801 849.180786 3
166.394690 864.701416 3
166.706565 905.325928 3
166.974470 16843.259766 60
166.977323 830.811035 3
167.011163 15072.713867 54
167.013610 752.846191 3
167.996608 1395.943359 5
168.004424 804.042969 3
168.800040 795.665771 3
168.952207 946.857910 3
168.980424 1037.786133 4
168.983744 2756.573242 10
168.987064 8137.593750 29
168.990385 219231.390625 783
168.993290 7477.577637 27
168.997026 2291.442139 8
169.000761 982.332275 4
169.028575 1181.424194 4
169.993425 5130.098633 18
170.892672 1089.149536 4
170.994437 1461.254517 5
172.667688 785.619019 3
176.906507 776.170532 3
176.935406 28232.736328 101
176.938518 1452.908936 5
182.829417 725.144043 3
184.085701 933.985474 3
184.354968 1579.568970 6
186.865012 14668.840820 52
187.077057 744.733765 3
187.953194 744.968262 3
187.983381 775.721191 3
188.861978 1407.907349 5
188.864430 1610.321655 6
190.999800 1171.843384 4
194.872884 2276.713623 8
194.936116 4694.101563 17
194.941772 2684.332275 10
194.945886 68827.929688 246
194.948972 2256.599365 8
194.986004 1441.832397 5
195.810115 1057.082642 4
197.016660 991.472290 4
197.021363 31795.599609 114
197.807431 1411.205688 5
198.916913 8127.276367 29
199.000156 1292.393799 5
199.036757 1646.386597 6
200.859312 768.457520 3
208.749471 722.163086 3
211.000652 2517.056396 9
214.048470 767.913452 3
214.348756 769.713379 3
216.915125 1057.567017 4
216.918143 2834.992920 10
216.927800 25748.042969 92
216.930819 812.450195 3
218.903002 1030.835449 4
219.146741 804.388550 3
220.571335 806.977539 3
223.000624 12857.956055 46
224.101307 879.363525 3
224.237007 819.078125 3
226.948025 1050.726196 4
227.474735 714.236694 3
228.875424 1117.858887 4
229.010901 2698.431641 10
229.047572 7747.689453 28
230.853987 2185.908691 8
230.945464 1116.265503 4
232.223861 691.063843 2
233.209822 764.392456 3
237.080515 780.916870 3
237.455454 727.374146 3
238.862275 2564.350098 9
239.333062 798.181641 3
241.004548 1692.166626 6
241.010910 55831.574219 199
241.015859 1210.976440 4
241.017272 1188.231323 4
241.428522 820.277588 3
242.014294 1678.461914 6
243.862862 1821.180542 7
244.232376 780.043091 3
246.792836 810.834351 3
246.932801 735.266968 3
247.779517 712.515869 3
247.856908 2925.553955 10
248.864818 1267.447144 5
248.956076 721.767456 3
250.858628 1133.450806 4
254.882670 987.050415 4
256.872363 3456.180420 12
257.436430 766.123657 3
258.552088 687.121826 2
258.885445 2825.587891 10
259.015345 2247.714355 8
259.021646 64459.429688 230
259.027159 1835.608276 7
260.024804 2641.979004 9
262.274835 901.730835 3
264.951373 3919.863281 14
265.822910 2266.522217 8
266.296002 725.481567 3
266.813170 911.078125 3
266.831285 1993.427368 7
266.957324 12098.125977 43
266.960620 4271.403809 15
266.966389 112489.125000 402
266.972158 3024.321777 11
267.007599 1500.373047 5
267.969681 2780.786133 10
268.952805 991.966431 4
268.971139 1100.581055 4
269.867627 847.251099 3
272.755128 880.201782 3
272.864948 1497.377563 5
272.956090 4060.166504 15
272.960350 784.596436 3
275.016751 1516.806885 5
276.407567 825.297974 3
276.433616 755.514648 3
278.854696 1160.072510 4
279.068603 808.143433 3
280.859882 1175.097412 4
280.872332 1733.380737 6
281.907703 1103.372437 4
284.977492 6268.310547 22
286.411678 709.434204 3
288.812252 1443.061279 5
288.948614 31199.138672 111
290.875378 1903.321899 7
290.925059 2994.173584 11
290.966314 1449.224487 5
292.873552 1186.277710 4
292.914275 1483.459351 5
292.922799 21404.978516 76
294.926834 924.333862 3
294.997658 5581.141602 20
295.531576 806.892822 3
298.829159 1501.183350 5
298.869178 1039.649658 4
300.818301 1177.716553 4
302.875166 1600.526855 6
303.834458 785.270752 3
308.887582 1357.836304 5
309.004541 1228.523926 4
310.819708 2144.033447 8
310.882871 8918.863281 32
312.858869 3042.658691 11
313.031448 4003.337891 14
314.904438 10228.591797 37
316.098735 801.376343 3
316.880594 1376.398560 5
316.953076 834.685181 3
316.979730 1809.416382 6
318.828081 2474.610352 9
319.878269 1640.213257 6
320.002607 809.117310 3
320.885865 2657.700439 9
320.977108 1719.281860 6
325.182377 1334.564697 5
326.901948 1196.780884 4
326.933218 1246.060669 4
326.987950 1518.825928 5
327.023700 1057.084595 4
328.043944 1921.771606 7
328.831132 1634.349976 6
330.869528 2451.393311 9
332.803020 978.344482 3
334.878518 1057.509399 4
336.839133 2127.563965 8
336.972323 6591.901367 24
338.661538 775.998901 3
338.878297 1154.420654 4
338.967889 1683.651733 6
338.971426 2099.623291 7
338.978500 7859.675781 28
338.987934 279722.437500 999
338.996188 6419.041992 23
339.006801 2696.567139 10
339.077569 1245.979370 4
339.096444 914.499756 3
339.991275 18673.457031 67
340.991939 5463.401367 20
343.053378 867.058960 3
346.054849 1038.289185 4
346.841880 5457.525879 19
346.973720 1078.400024 4
352.708464 1071.905151 4
353.544688 1020.619019 4
354.849440 984.883179 4
355.680621 902.431641 3
356.862180 2995.546143 11
356.998501 28252.560547 101
357.087724 1064.500000 4
358.002281 1043.166016 4
358.953759 1706.932983 6
360.969175 32196.335938 115
361.972845 1899.620483 7
362.946739 2047.834595 7
363.657139 922.451172 3
364.932695 1209.874146 4
364.943233 33986.035156 121
364.955087 882.280640 3
365.946340 1286.519775 5
367.018673 2055.374756 7
368.823980 1017.680420 4
372.928824 1128.762451 4
375.008363 1246.494141 4
376.942139 1125.982178 4
378.410649 847.414307 3
378.663891 790.287476 3
378.980105 3249.373535 12
379.129294 771.058716 3
382.904838 3148.155273 11
382.954389 2137.404785 8
386.013882 1133.229858 4
386.540282 855.038086 3
386.925364 11036.415039 39
388.082625 883.360840 3
388.086958 867.323364 3
388.900001 1767.845581 6
390.898553 4091.650391 15
391.758539 807.489380 3
391.899214 2071.038086 7
392.906666 1995.045776 7
394.426622 757.711304 3
399.009670 1440.828979 5
399.769695 1130.040649 4
402.009540 1945.578491 7
402.889666 2453.992188 9
404.146969 761.818726 3
406.809480 835.619751 3
408.010441 13745.940430 49
408.529441 922.990356 3
408.860372 2710.175781 10
408.907234 2963.440918 11
409.013485 2137.034424 8
411.008661 12962.372070 46
412.011728 1011.925415 4
412.880538 4471.584961 16
413.323119 801.259888 3
414.856214 2766.246094 10
418.861683 5280.632324 19
421.304961 771.750366 3
426.021747 8337.287109 30
426.098177 1025.901245 4
426.965272 1555.171509 6
427.003611 1146.964478 4
427.023617 1943.753784 7
428.844970 985.188965 4
429.019519 21043.482422 75
430.021880 1193.906372 4
432.990540 1082.369141 4
434.815979 1222.181274 4
434.862234 2604.103760 9
436.839223 1319.572021 5
436.951368 1033.541382 4
436.963448 33545.187500 120
437.967816 1638.260498 6
442.911635 2354.121826 8
444.005522 708.864868 3
444.817964 4035.117188 14
447.029335 3962.489746 14
451.001991 1575.324951 6
451.837351 872.582764 3
453.597172 961.752563 3
454.974668 5772.716797 21
455.635451 903.074341 3
456.483723 951.232788 3
456.845095 886.488281 3
458.946194 10383.876953 37
459.949064 1121.764648 4
460.923442 2073.778809 7
462.921023 6757.545410 24
466.800962 1580.284180 6
474.919730 1048.467896 4
475.177947 761.578979 3
476.955948 1547.966309 6
478.075728 886.788696 3
480.880534 2038.238647 7
480.928353 1740.117554 6
481.778331 856.558594 3
483.027442 1195.749512 4
484.902167 6620.577148 24
484.962694 2092.680908 7
486.877123 1604.390381 6
488.876421 1334.211182 5
489.876595 1184.149902 4
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498.704269 973.640137 3
498.937906 974.690918 3
500.867985 1182.073120 4
501.041690 1616.272339 6
505.987513 1575.328369 6
506.837975 2904.102295 10
506.883250 1910.607300 7
508.985466 26079.304688 93
509.004992 1170.563843 4
509.989256 1761.480347 6
510.858557 1362.111328 5
512.270716 700.234741 3
516.839845 4930.740723 18
519.051285 1338.488403 5
522.042299 1123.516479 4
525.475461 990.550537 4
526.626616 779.664185 3
526.996698 2932.449951 10
530.966329 2223.386475 8
532.792520 1365.829712 5
532.838992 1623.661011 6
533.890895 1167.237915 4
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537.813915 955.027710 3
538.821511 2232.569580 8
540.052389 4894.970703 17
541.056774 1872.285522 7
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558.063134 8784.111328 31
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578.903761 1277.098511 5
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586.759019 1330.352905 5
588.859163 3837.464355 14
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593.355478 790.754272 3
599.015423 2050.464355 7
600.016595 797.775024 3
602.009741 1269.412720 5
604.860714 1302.517090 5
606.962812 3260.077148 12
614.441635 792.323364 3
619.461849 802.439941 3
619.969002 1286.239624 5
619.992334 2161.625977 8
620.018584 103637.437500 370
620.039003 1491.266113 5
620.044837 1620.616699 6
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622.021438 2686.255127 10
624.965733 1052.614624 4
628.942964 1287.220215 5
630.815602 967.957153 3
632.916164 3602.929932 13
633.726171 803.367920 3
638.027928 1001.395386 4
642.001603 2050.121094 7
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650.926252 964.474365 3
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715.124706 753.592285 3
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742.064534 119319.421875 426
742.091268 1695.968506 6
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743.069983 21917.386719 78
744.073643 6463.586914 23
744.415043 847.826538 3
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767.108206 2280.532227 8
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777.787499 1303.355103 5
780.552935 855.086792 3
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840.043524 31247.582031 112
841.047213 8413.253906 30
842.048085 895.363159 3
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853.138942 888.620117 3
854.902440 798.460815 3
861.032005 860.872437 3
862.025736 1989.357056 7
878.221267 1000.648071 4
885.633639 920.893433 3
888.258654 820.662842 3
897.233976 836.357178 3
905.454840 807.858643 3
905.974967 6482.024414 23
912.064234 1649.228271 6
913.069440 1324.084839 5
916.388479 915.434326 3
921.007531 1203.872559 4
922.858579 904.291138 3
938.016496 3989.462402 14
958.644819 867.267700 3
977.404435 1112.937622 4
1002.092375 1472.022217 5
1005.969235 21222.808594 76
1006.976678 5266.409180 19
1010.317459 860.889404 3
1011.902860 827.205444 3
1013.992036 794.796997 3
1023.804902 849.095459 3
1036.000070 1441.262207 5
1039.619426 1040.528564 4
1069.738786 877.275635 3
1071.625197 929.397583 3
1096.753607 762.115356 3
1100.434132 803.542358 3
1105.965432 33106.695313 118
1106.918040 791.867798 3
1106.966746 7067.360840 25
1121.143312 792.765747 3
1123.615544 1001.656372 4
1155.540097 1189.931274 4
1155.955800 10867.435547 39
1156.921691 830.120483 3
1156.958865 3445.572510 12
1157.955792 2754.551514 10
1165.985321 7199.340820 26
1166.986407 1042.347290 4
1175.186323 989.901733 4
1180.034472 969.895752 3
1187.336086 786.962646 3
1205.956640 17345.177734 62
1206.962121 4430.124023 16
1207.960927 1062.306274 4
1208.048184 925.787476 3
1209.890702 847.371826 3
1229.714262 930.075928 3
1242.614090 964.454346 3
1250.104197 861.339111 3
1255.953397 23649.984375 84
1256.954705 5933.989258 21
1257.948782 7080.742188 25
1258.952477 2369.478027 8
1265.978062 15684.056641 56
1266.982865 5342.645508 19
1267.988864 1089.209106 4
1282.971940 2366.510254 8
1305.953902 2269.903076 8
1326.815421 869.680420 3
1349.200819 901.494751 3
1355.939238 19225.060547 69
1356.939715 5076.645996 18
1357.941301 6026.574707 22
1358.943995 1134.409180 4
1365.974981 14517.202148 52
1366.977040 4196.700195 15
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//
