MassBank Record: KNA00451



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

ACCESSION: KNA00451
RECORD_TITLE: Ribitol; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 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] Ribitol (exact mass = 152.06847) and L-Citrulline (exact mass = 175.09569) 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$NAME: Ribitol CH$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 5.042210 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 153.075958
PK$SPLASH: splash10-0ufr-0901000000-bd5e0bf681a77e6557d9 PK$NUM_PEAK: 425 PK$PEAK: m/z int. rel.int. 100.112037 142757.093750 20 101.096275 12590.475586 2 102.033943 38819.058594 5 102.091007 5137.025391 1 107.070205 5848.558594 1 108.539558 10151.216797 1 110.019964 5059.192383 1 111.020256 4602.108887 1 112.050606 17603.433594 2 113.071062 3918.611328 1 116.528356 116570.273438 16 116.965336 4771.703125 1 117.052836 7766.511230 1 117.054750 664576.375000 92 117.056185 8738.739258 1 117.056903 8723.875000 1 117.076760 3618.620605 1 118.057941 9535.540039 1 123.055343 5878.516113 1 124.016224 3969.279785 1 124.514667 82883.648438 11 125.533627 32259.558594 4 126.035376 3783.014648 1 128.107257 13336.585938 2 128.511909 11290.175781 2 129.052957 53606.007813 7 129.127480 17645.554688 2 129.510250 5215.138672 1 129.554803 5434.560547 1 130.008048 8966.794922 1 130.032411 3629.350586 1 130.159097 3904.425781 1 130.492390 4489.450195 1 132.003868 4429.934570 1 132.076947 7569.697754 1 133.079785 16046.975586 2 133.520192 5886.480469 1 134.033103 4267.864258 1 134.983371 4784.690918 1 134.987518 5918.956055 1 135.038188 15109.090820 2 135.052120 4028.743164 1 135.055678 4901.378418 1 135.056864 3642.733398 1 135.058050 13754.507813 2 135.060125 11476.295898 2 135.063090 43466.347656 6 135.065462 3385764.000000 470 135.067241 36366.753906 5 135.068130 41840.558594 6 135.069316 7257.114746 1 135.070799 13995.411133 2 135.072578 6969.598633 1 135.073467 5464.052734 1 135.092743 14390.767578 2 135.101344 3984.089355 1 135.147330 5068.036621 1 136.021355 3745.612793 1 136.061816 9255.162109 1 136.068711 153562.062500 21 137.041656 209929.687500 29 137.044384 3737.683594 1 137.069539 5671.556641 1 137.132609 124544.226563 17 137.543320 16317.780273 2 138.135712 5291.792480 1 139.982321 26566.869141 4 141.958810 42263.609375 6 144.030335 9285.274414 1 144.529534 15276.939453 2 145.025395 4595.582031 1 145.028035 300219.656250 42 145.031004 4849.531738 1 145.529782 23114.861328 3 146.028137 30937.535156 4 146.046804 3701.153809 1 147.026497 4301.053711 1 148.097067 3887.923340 1 149.023935 186775.984375 26 149.953288 13220.362305 2 150.027193 6678.825684 1 150.112962 97383.226563 14 151.097081 26150.113281 4 151.950356 6050.552246 1 152.528327 5578.052246 1 152.878337 3782.334961 1 152.894762 6586.803711 1 152.976927 9619.385742 1 153.015532 7708.530762 1 153.037701 3666.712402 1 153.043065 30908.509766 4 153.045568 4705.938965 1 153.052721 4128.118164 1 153.054151 4533.091797 1 153.058443 4993.983887 1 153.059874 8098.787598 1 153.061305 4210.920410 1 153.062735 4628.549316 1 153.064166 7605.319824 1 153.065597 7627.698730 1 153.067028 23095.208984 3 153.068101 5435.115234 1 153.069889 26638.773438 4 153.073109 92168.210938 13 153.075971 7202283.500000 999 153.078117 75397.429688 10 153.079190 85415.968750 12 153.080621 15343.848633 2 153.082410 30922.402344 4 153.084556 16983.591797 2 153.085630 15372.128906 2 153.087061 10123.807617 1 153.090639 3994.018555 1 153.092070 8574.393555 1 153.093501 4389.425293 1 153.094932 4814.280273 1 153.096363 6397.044434 1 153.098510 5288.005371 1 153.101373 3759.621094 1 153.108887 30402.656250 4 153.136445 6652.217773 1 153.174752 10022.356445 1 153.257501 6974.703613 1 153.626569 5732.684082 1 154.076413 4528.470215 1 154.079303 380129.500000 53 154.082555 5003.690430 1 154.990068 6396.683594 1 155.079765 54493.144531 8 155.142891 81278.515625 11 156.146375 5945.417480 1 157.999926 5300.083984 1 158.002927 310034.406250 43 158.096379 64629.703125 9 158.961625 36321.050781 5 159.005926 5913.064941 1 159.065401 4063.578125 1 159.067296 4187.996582 1 159.068812 5870.312988 1 159.071843 5101.312988 1 159.073359 8382.927734 1 159.076770 377237.781250 52 159.079044 5745.954590 1 159.080181 5313.088379 1 159.112778 6408.973145 1 160.079698 7750.716309 1 161.111065 5436.890137 1 162.998158 5575.826172 1 163.129917 3970.356445 1 163.133065 294822.843750 41 164.060684 148353.921875 21 164.092045 5146.541016 1 164.136124 7686.095215 1 164.561151 10687.683594 1 164.562347 9445.168945 1 165.055099 8838.220703 1 165.059505 12010.024414 2 165.062710 3816.981934 1 167.034135 28162.115234 4 167.977590 5067.365723 1 168.123668 5870.954590 1 170.097123 85539.625000 12 170.102571 54948.851563 8 171.100923 3670.758301 1 171.110646 5517.112793 1 171.138553 52192.472656 7 171.142782 5111.644531 1 171.146165 16130.303711 2 171.149548 1389324.000000 193 171.152509 13016.481445 2 171.153778 16157.938477 2 171.157161 5096.667969 1 171.159699 3795.908691 1 171.188464 4245.802734 1 172.046267 4784.896484 1 172.049677 365418.812500 51 172.052234 3778.882324 1 172.152879 97411.632813 14 172.169946 6641.541016 1 172.551203 27715.583984 4 173.079007 8195.236328 1 174.046019 5274.755859 1 174.124546 4807.881348 1 174.128018 427757.593750 59 174.131056 4613.031738 1 174.132358 5262.635742 1 175.018097 8787.546875 1 175.036467 5163.525879 1 175.046965 6195.541016 1 175.050465 10169.777344 1 175.054402 29122.476563 4 175.058339 2527191.250000 351 175.060964 29150.255859 4 175.062277 30607.873047 4 175.064027 5508.775879 1 175.065777 10223.497070 1 175.068840 5252.769043 1 175.089843 32471.976563 5 175.098596 10532.704102 1 175.130986 42052.945313 6 175.179150 3726.622559 1 175.981143 4421.491211 1 176.013778 9519.629883 1 176.061424 104993.609375 15 176.092316 11253.030273 2 176.095406 12005.646484 2 176.099379 39916.191406 6 176.103351 3491697.000000 484 176.106000 39702.792969 6 176.107324 42736.558594 6 176.109090 7758.886230 1 176.110856 13060.798828 2 176.113946 6748.151367 1 176.115270 5945.150879 1 176.117036 4844.074219 1 176.143969 13226.894531 2 176.225245 4901.466309 1 177.062029 8428.159180 1 177.099863 12068.450195 2 177.106540 167350.812500 23 178.035736 10277.278320 1 178.107101 8904.273438 1 179.037405 25149.855469 3 179.063653 116042.375000 16 179.536641 34711.203125 5 180.032037 7954.245605 1 180.035687 584761.375000 81 180.038425 8453.247070 1 180.039794 7593.173340 1 180.066718 3868.619629 1 180.158947 19745.742188 3 180.536817 50792.703125 7 181.035441 30122.857422 4 182.033339 18069.527344 3 182.985263 88577.796875 12 184.032354 47155.503906 7 184.564482 3826.310059 1 185.030920 23038.984375 3 185.114619 18632.826172 3 186.030447 20018.494141 3 186.184865 14368.001953 2 186.955984 23478.244141 3 187.122676 3671.451660 1 187.126544 355855.156250 49 188.129475 13512.537109 2 190.979076 7162.617188 1 190.993035 13167.591797 2 191.031430 12987.179688 2 192.976184 6242.106934 1 193.131221 4365.666992 1 194.116962 7017.991211 1 194.118495 3806.120117 1 194.975983 3681.832520 1 195.087622 6019.307617 1 195.122625 9622.095703 1 196.154284 8321.805664 1 198.084754 6929.674316 1 199.029134 14673.708008 2 199.180904 190237.109375 26 200.183421 4354.585449 1 205.085407 4113.469238 1 208.190780 42915.242188 6 214.216026 3850.787598 1 215.002862 5029.066406 1 216.207181 13971.288086 2 217.105290 5178.544922 1 220.111991 39946.781250 6 221.050706 4383.410156 1 222.112313 7055.602539 1 223.039327 120567.195313 17 223.063867 97367.710938 14 224.063353 4987.663574 1 225.060006 3728.461914 1 226.158371 6469.360352 1 228.232103 8176.541504 1 232.170430 3730.467285 1 233.174638 70424.195313 10 234.178607 5511.684570 1 237.028330 4992.182129 1 240.094735 145246.265625 20 240.180488 5115.807617 1 240.595840 23564.662109 3 241.093566 11137.229492 2 243.044876 5770.581543 1 244.238013 6498.427246 1 248.077138 6082.545410 1 248.083781 631564.437500 88 248.088209 5660.169922 1 248.091162 5463.717285 1 248.584945 82590.648438 11 248.589387 3744.601563 1 249.084660 5608.075195 1 249.087630 3865.284668 1 250.200711 5009.685059 1 251.992388 48922.542969 7 253.000315 50965.757813 7 253.003355 4363.250000 1 255.072094 13514.764648 2 255.156757 14357.053711 2 255.570669 19893.197266 3 256.029691 23071.978516 3 256.063742 7440.357422 1 256.066064 8378.166992 1 256.069934 593438.312500 82 256.074578 5030.916504 1 256.571439 66696.171875 9 257.069747 18069.810547 3 257.072861 10920.726563 2 258.066814 4898.213867 1 259.226501 5358.520508 1 260.066545 45558.457031 6 260.069714 10923.179688 2 260.567925 5731.535156 1 260.995079 9869.621094 1 261.064382 27360.621094 4 262.064767 15945.237305 2 262.991144 6438.121582 1 262.997589 12180.481445 2 264.989824 4705.760254 1 269.044478 136855.437500 19 270.048373 4434.645996 1 277.200773 22602.101563 3 277.205132 4094.263184 1 278.232298 9384.472656 1 279.158552 26591.076172 4 280.161171 6160.732910 1 282.221186 23619.232422 3 283.224159 4967.125000 1 293.018869 5931.223633 1 294.226753 6511.596191 1 297.054372 8066.302246 1 299.181639 10796.788086 1 301.141243 4742.288574 1 305.143821 164580.843750 23 305.148856 6746.180664 1 305.195176 5490.394043 1 306.147070 10677.516602 1 316.128228 14135.784180 2 316.630998 5125.629883 1 320.294622 3623.208984 1 321.226716 7433.983887 1 322.257928 12094.592773 2 324.116967 55529.035156 8 324.122478 3684.297363 1 324.216185 5230.840332 1 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