MassBank Record: KNA00217



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

ACCESSION: KNA00217
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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

CH$NAME: Ribitol CH$NAME: Adonitol CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C5H12O5 CH$EXACT_MASS: 152.06847 CH$SMILES: OCC([H])(O)C([H])(O)C([H])(O)CO CH$IUPAC: InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2/t3-,4+,5- CH$LINK: CAS 488-81-3 CH$LINK: CHEBI 15963 CH$LINK: KEGG C00474 CH$LINK: KNAPSACK C00001171 CH$LINK: NIKKAJI J6.033J CH$LINK: PUBCHEM 3757 CH$LINK: INCHIKEY HEBKCHPVOIAQTA-ZXFHETKHSA-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 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 5.012830 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 153.075684
PK$SPLASH: splash10-0udi-0901000000-d9b96cd7b89137d6cbe6 PK$NUM_PEAK: 330 PK$PEAK: m/z int. rel.int. 100.047172 18267.238281 2 100.111848 176013.640625 21 101.095891 18277.884766 2 102.033748 66405.601563 8 102.091007 5257.261230 1 107.070205 14006.903320 2 108.539344 5177.908203 1 110.019746 32616.962891 4 111.020036 13964.688477 2 113.059480 4697.428223 1 113.963374 13145.380859 2 116.528118 87346.765625 11 117.029637 5537.289551 1 117.052597 10361.074219 1 117.054510 832406.375000 101 117.056424 10231.572266 1 118.057699 18168.259766 2 118.086052 12204.155273 1 118.942400 5074.839844 1 124.514404 137381.593750 17 125.533627 9619.677734 1 128.106709 18650.318359 2 129.052680 20298.314453 2 129.127203 18842.656250 2 130.007768 7395.209961 1 130.159097 4146.479004 1 132.076661 15638.586914 2 133.079496 18121.804688 2 133.519900 7341.744629 1 134.983075 6341.421387 1 134.986925 4966.069336 1 135.014183 4391.710938 1 135.037596 13491.777344 2 135.053010 5425.878418 1 135.054196 5633.757324 1 135.055085 7092.759277 1 135.057457 11073.154297 1 135.059532 14913.984375 2 135.061014 4573.465820 1 135.062793 48365.757813 6 135.065165 3995272.500000 482 135.067537 50815.335938 6 135.069020 5792.680664 1 135.070206 16453.558594 2 135.071985 5007.242188 1 135.072874 9996.564453 1 135.075543 8004.574219 1 135.076729 5051.307129 1 135.078508 5355.514648 1 135.092446 14693.023438 2 135.116176 4851.117188 1 135.147034 5761.227051 1 135.217987 4931.010254 1 135.521133 4371.828613 1 136.061516 5739.081543 1 136.068411 192240.671875 23 137.041353 125900.812500 15 137.069236 6684.817871 1 137.132305 98568.937500 12 137.543015 7178.167480 1 139.982008 16283.913086 2 141.958490 78541.914063 9 142.122204 4610.538086 1 144.030008 15676.469727 2 144.529534 6888.760742 1 145.025066 5471.653809 1 145.027705 454173.531250 55 145.030344 5314.045898 1 145.529118 29697.603516 4 146.027804 37398.058594 5 147.025487 6872.160645 1 149.023592 351578.593750 42 150.026845 18255.363281 2 151.096730 29875.447266 4 152.527971 6278.292480 1 152.891191 8229.266602 1 152.976927 12313.083008 1 153.014459 9130.091797 1 153.042707 27683.496094 3 153.048787 5387.769043 1 153.051648 5096.178223 1 153.054509 4908.204590 1 153.056655 4479.508301 1 153.059159 9053.566406 1 153.060947 10534.569336 1 153.062735 12095.100586 1 153.063808 17722.121094 2 153.066312 19981.978516 2 153.067743 4839.258789 1 153.068816 23551.339844 3 153.069889 15154.393555 2 153.070962 10469.659180 1 153.072751 92053.156250 11 153.075613 8272666.000000 999 153.078475 99708.820313 12 153.080621 13161.602539 2 153.082052 35461.824219 4 153.083125 6656.650879 1 153.084914 20272.457031 2 153.088134 16814.050781 2 153.089923 8515.452148 1 153.090996 6296.081055 1 153.092070 10162.530273 1 153.097079 5182.351563 1 153.097794 4454.866699 1 153.100657 4961.276367 1 153.102088 5240.279297 1 153.108887 26809.681641 3 153.137161 7787.916016 1 153.170455 4450.702148 1 153.174394 13454.865234 2 153.260368 9666.726563 1 153.626209 6394.508301 1 154.076052 5861.678223 1 154.078942 415684.906250 50 154.080748 4250.656738 1 154.989704 5922.204102 1 155.079765 56771.156250 7 155.142526 76724.648438 9 158.002552 258244.796875 31 158.082487 4902.577148 1 158.096003 56177.820313 7 158.961247 34205.816406 4 159.080939 4891.515625 1 159.083971 307023.250000 37 159.086624 4204.319336 1 159.112399 4537.553711 1 160.086966 6949.437988 1 163.132671 339815.468750 41 164.060287 40253.867188 5 164.091648 4681.486328 1 164.136124 5233.585449 1 165.053898 5283.965820 1 167.012526 5795.030762 1 167.033727 51625.781250 6 168.122433 5595.611816 1 170.096704 81714.218750 10 170.102152 110853.695313 13 171.100077 7051.605957 1 171.138130 57425.746094 7 171.141513 5159.025879 1 171.145742 13956.637695 2 171.149125 1299707.125000 157 171.152509 15435.678711 2 171.156738 4556.758301 1 172.049251 235328.453125 28 172.132828 4227.057129 1 172.140933 4844.760742 1 172.152452 81851.453125 10 172.550774 13219.126953 2 173.078577 8043.537109 1 174.124112 5116.500000 1 174.128018 529272.937500 64 175.017222 7261.525391 1 175.043028 5033.939941 1 175.046090 5942.770508 1 175.049590 7305.474609 1 175.050902 4145.776855 1 175.051777 5027.420898 1 175.054402 29733.396484 4 175.057902 2787721.000000 337 175.061402 31354.740234 4 175.063589 4561.470703 1 175.065340 10428.246094 1 175.069277 6762.365723 1 175.073215 4671.601074 1 175.089406 25566.517578 3 175.098158 8146.230469 1 175.130548 37164.371094 4 175.178712 4210.736816 1 176.060542 108671.328125 13 176.142644 5520.261719 1 177.061584 10186.113281 1 178.034839 8385.565430 1 179.037405 18339.488281 2 179.063653 109064.835938 13 179.536641 21250.671875 3 180.031581 7716.649414 1 180.035231 735184.812500 89 180.038881 9323.062500 1 180.158947 29951.328125 4 180.536817 48927.824219 6 181.035441 36550.128906 4 182.032875 6422.236328 1 182.984796 102438.257813 12 185.114619 10036.090820 1 186.184865 22157.824219 3 186.955984 28871.035156 3 187.126544 315571.656250 38 188.129475 11933.211914 1 189.121330 4620.487305 1 190.992536 9011.724609 1 191.030931 23460.351563 3 194.116962 11774.308594 1 195.087107 5166.852539 1 195.122110 20748.587891 3 196.153246 4544.978027 1 199.028604 5702.673340 1 199.180373 197194.984375 24 200.183421 7214.306152 1 208.189645 22741.132813 3 216.206580 7706.674805 1 217.102873 4292.860840 1 220.111375 34823.804688 4 221.115280 5164.303223 1 222.111688 7343.872070 1 223.038698 87246.664063 11 223.063237 229140.109375 28 224.062720 16662.246094 2 224.127985 9706.081055 1 225.059369 6494.648926 1 226.158371 6608.721680 1 228.231451 10636.393555 1 233.174638 66288.250000 8 234.177254 5126.758301 1 238.017778 4187.149902 1 240.094033 31554.980469 4 240.179785 5409.387695 1 244.237292 7633.610352 1 248.083781 387313.750000 47 248.584205 28486.583984 3 249.086887 5874.375977 1 250.200711 7671.916992 1 251.992388 41853.539063 5 253.000315 57712.250000 7 253.003355 4558.274902 1 255.070556 14201.343750 2 255.074403 4154.208984 1 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