ACCESSION: MSBNK-NAIST-KNA00451
RECORD_TITLE: Ribitol; 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] 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$SMILES: OC([C@H]([C@H]([C@H](CO)O)O)O)
CH$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$LINK: CHEMSPIDER
10254628
CH$LINK: INCHIKEY
HEBKCHPVOIAQTA-ZXFHETKHSA-N
CH$LINK: KEGG
C00474
CH$LINK: KNAPSACK
C00001171
CH$LINK: NIKKAJI
J6.033J
AC$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 A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$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
324.619036 11357.612305 2
327.125734 51569.292969 7
329.093636 9719.483398 1
329.097019 5661.387207 1
329.102657 1017765.062500 141
329.110551 6623.853027 1
329.113935 7687.476074 1
330.105210 53932.015625 7
331.105521 9592.062500 1
332.103528 70062.250000 10
332.108100 15182.935547 2
332.607088 5148.883301 1
333.106053 3980.534668 1
335.110865 3803.873047 1
336.099115 10006.371094 1
343.208159 5723.885254 1
347.064237 9728.495117 1
348.062941 8509.445313 1
349.061034 228735.500000 32
349.106616 12618.524414 2
350.058477 4528.124512 1
350.063426 6369.645020 1
350.252784 4647.552246 1
351.056475 4042.112305 1
356.059028 6331.984375 1
358.055988 217339.203125 30
359.062702 60572.273438 8
359.197680 5810.462402 1
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366.079239 4806.614258 1
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367.687993 5525.522949 1
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373.116899 4823.260254 1
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375.678421 4030.681641 1
389.094806 10285.606445 1
391.268275 5442.852051 1
391.277046 7727.655762 1
391.284356 922034.500000 128
391.293128 7374.252441 1
391.298976 5145.794922 1
392.287721 152529.281250 21
393.290531 9220.368164 1
395.039153 16748.605469 2
397.035457 5362.091797 1
403.033470 3877.055664 1
405.029162 5449.457520 1
405.067656 3741.553223 1
413.265143 376631.906250 52
413.276252 4444.417480 1
414.268274 53457.210938 7
414.276238 5747.637207 1
415.271865 5854.846680 1
419.313189 3838.130371 1
426.356690 12564.216797 2
427.377851 13694.734375 2
429.237976 13313.726563 2
436.341219 62704.113281 9
436.348105 6974.631348 1
437.343196 11871.025391 2
449.358428 5417.876465 1
464.370027 3921.191895 1
475.379199 5458.974121 1
490.386985 4249.330566 1
500.131429 3808.771973 1
501.127962 26970.001953 4
521.127476 16312.887695 2
521.134217 6710.757813 1
565.331839 28697.220703 4
566.336057 8285.440430 1
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1221.995860 3826.458008 1
1321.992409 5832.622559 1
//
