MassBank Record: KNA00764



 Glycerone phosphate; LC-ESI-ITFT; MS; NEG 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00764
RECORD_TITLE: Glycerone phosphate; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (2009.11.19, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, 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
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$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$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 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1168.393311 4 1455.936047 6634.945313 24 1456.944164 2753.345947 10 1457.942812 2990.766113 11 1458.942486 1729.415649 6 1465.969084 7700.087891 28 1466.966411 2389.938477 9 1485.666977 866.491943 3 1487.800596 1207.800537 4 1490.025742 1052.962036 4 //