ACCESSION: MSBNK-NAIST-KNA00280
RECORD_TITLE: Uridine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: Uridine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C9H12N2O6
CH$EXACT_MASS: 244.06954
CH$SMILES: OC[C@@H](O1)[C@@H](O)[C@@H](O)[C@@H]1N(C=2)C(=O)NC(=O)C2
CH$IUPAC: InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS
58-96-8
CH$LINK: CHEBI
16704
CH$LINK: KEGG
C00299
CH$LINK: KNAPSACK
C00019674
CH$LINK: NIKKAJI
J4.593D
CH$LINK: PUBCHEM 3593
CH$LINK: INCHIKEY
DRTQHJPVMGBUCF-XVFCMESISA-N
CH$LINK: COMPTOX
DTXSID40891555
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 9.195497 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 245.077042
PK$SPLASH: splash10-0002-0971000000-d342f907cd046f5b6577
PK$NUM_PEAK: 271
PK$PEAK: m/z int. rel.int.
100.112037 168954.031250 24
101.096083 13607.967773 2
102.033748 127473.601563 18
102.091202 31169.435547 4
102.535519 5026.293457 1
107.070205 21565.599609 3
109.022378 9171.263672 1
110.018220 4749.016602 1
110.019964 232799.796875 33
110.521705 18177.902344 3
111.020256 53686.734375 8
112.018128 13743.734375 2
112.915430 3794.433105 1
112.971883 4794.257813 1
112.994793 3844.351563 1
113.013626 13263.957031 2
113.023839 4244.880371 1
113.026562 7761.416992 1
113.027924 6492.472656 1
113.028605 8502.587891 1
113.029740 7281.039063 1
113.030648 19853.541016 3
113.032691 64433.246094 9
113.034507 3476126.250000 488
113.036550 54614.589844 8
113.037685 10080.383789 1
113.038593 19234.957031 3
113.039955 5844.697754 1
113.040636 9173.948242 1
113.042225 6598.967285 1
113.045176 4896.370117 1
113.055620 14243.494141 2
113.059026 7688.862793 1
113.074241 4063.950684 1
113.097183 5673.829102 1
113.153772 4109.605469 1
113.963374 34288.980469 5
114.031194 5717.236816 1
114.037634 102963.382813 14
114.127396 3886.456543 1
115.038559 6280.048340 1
122.963861 16267.728516 2
123.053280 4923.625977 1
123.055343 342326.250000 48
123.057664 4976.753418 1
124.058494 4540.529785 1
128.106983 41468.257813 6
129.127203 20207.875000 3
130.158817 4054.385742 1
130.491827 18103.357422 3
132.101894 3612.593750 1
133.049343 53075.996094 7
133.079206 38727.339844 5
136.021355 6919.133789 1
136.061816 9067.998047 1
137.132305 94396.937500 13
139.982008 48726.148438 7
141.958490 112049.960938 16
149.020499 3562.364258 1
149.023248 263439.812500 37
149.966469 9616.153320 1
151.096379 159524.156250 22
154.539848 3714.331055 1
154.990068 46484.820313 7
155.142891 76861.429688 11
156.146375 4639.995117 1
158.002927 90488.492188 13
158.096379 62191.246094 9
158.961247 53943.867188 8
162.529061 19279.222656 3
162.998158 22153.822266 3
163.129917 4311.246094 1
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164.136124 9806.458008 1
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167.034135 46182.425781 6
167.977179 5675.638672 1
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170.096704 113187.750000 16
170.515243 11410.280273 2
171.100077 4980.195313 1
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171.141936 6920.663574 1
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171.147011 10624.188477 1
171.149548 1403994.125000 197
171.153355 17708.466797 2
171.156738 7112.115723 1
171.160968 4122.283691 1
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171.534208 9971.793945 1
172.152452 102296.226563 14
172.169519 6074.893066 1
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174.124546 9094.506836 1
174.128018 625016.562500 88
174.131490 7593.828125 1
175.053090 21384.025391 3
175.089843 33552.562500 5
175.130986 56365.023438 8
178.035287 14224.359375 2
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180.159404 13862.600586 2
180.989441 4891.584961 1
182.981523 5321.063965 1
182.985263 370878.781250 52
182.989471 4492.112305 1
183.042317 184235.312500 26
183.543849 13585.614258 2
183.988506 4808.636230 1
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187.122676 6561.257324 1
187.126544 431396.125000 61
187.130895 4435.643066 1
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194.138420 4503.402832 1
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196.154284 93369.585938 13
197.158061 3607.730469 1
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199.029134 11360.263672 2
199.180373 253017.468750 36
199.987762 18336.435547 3
200.183421 11160.810547 2
208.190780 22070.291016 3
215.157172 3686.111328 1
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220.111991 91355.921875 13
221.114659 5140.615234 1
222.112939 7432.532715 1
223.063867 63842.828125 9
224.127985 15447.022461 2
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233.174638 94954.773438 13
234.178607 5314.134277 1
240.180488 4849.553711 1
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244.697195 5273.452148 1
244.876598 7582.389648 1
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250.199964 6380.363281 1
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272.035799 41827.808594 6
277.200773 39482.964844 6
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//
