ACCESSION: MSBNK-NAIST-KNA00113
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
COMMENT: [Spectral] Uridine (exact mass = 244.06954) and Adenosine (exact mass = 267.09675) and Glutathione (exact mass = 307.08381) 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: 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$CHROMATOGRAPHY: RETENTION_TIME 5.539090 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 268.104004
PK$SPLASH: splash10-014i-0291000000-8b7ff58f46024dff1499
PK$NUM_PEAK: 160
PK$PEAK: m/z int. rel.int.
100.111848 176570.343750 6
102.033553 90785.765625 3
102.091007 65863.023438 2
110.019746 91986.921875 3
111.020036 21314.916016 1
113.013399 17039.943359 1
113.030648 24002.574219 1
113.031556 16201.412109 1
113.032464 45716.015625 2
113.034280 3667773.500000 124
113.036323 52107.042969 2
113.038139 23762.187500 1
113.055166 18410.814453 1
114.037404 63486.281250 2
114.060180 18105.382813 1
133.049343 22182.945313 1
133.078916 17367.203125 1
136.058218 29764.855469 1
136.061516 1147992.000000 39
136.064214 15347.937500 1
137.064689 15277.404297 1
137.132002 35994.753906 1
141.958171 150367.187500 5
149.002289 28096.500000 1
149.022904 127240.742188 4
150.058089 155838.062500 5
151.096379 24862.753906 1
155.142891 55568.230469 2
158.002552 196839.859375 7
158.096003 57802.601563 2
162.528670 15872.003906 1
163.132671 332621.781250 11
167.012526 29762.957031 1
167.033727 19629.271484 1
170.096285 72793.015625 2
171.138130 66189.078125 2
171.145319 17389.810547 1
171.149125 1625908.875000 55
171.152509 16126.701172 1
172.152452 99050.093750 3
172.976690 305775.625000 10
173.078147 21135.878906 1
174.127584 731148.875000 25
175.089406 25618.042969 1
175.130548 46077.601563 2
179.063200 120142.875000 4
180.158947 32649.587891 1
181.049244 14791.197266 1
182.028700 53756.539063 2
182.985263 557728.937500 19
183.041849 112190.289063 4
185.114144 21549.679688 1
186.184865 23185.951172 1
187.126060 295892.187500 10
190.028489 42228.187500 1
194.117473 253212.781250 9
195.122110 20053.925781 1
199.180373 221853.437500 8
208.190213 19412.750000 1
214.002990 34494.769531 1
220.111375 39298.859375 1
223.063237 32466.103516 1
224.127985 21160.132813 1
233.174638 72953.593750 2
242.561791 59916.550781 2
245.010555 33966.503906 1
245.064894 42053.332031 1
245.067792 18501.277344 1
245.070691 87800.492188 3
245.076488 10187086.000000 345
245.083010 100011.890625 3
245.085184 34915.203125 1
245.088808 45046.203125 2
245.143172 34259.269531 1
246.073787 29274.816406 1
246.079620 915529.687500 31
247.080119 55098.656250 2
264.050445 28256.275391 1
266.835101 22588.769531 1
267.686784 22119.607422 1
267.874668 29991.093750 1
267.964956 25289.111328 1
268.027936 99728.968750 3
268.047000 16689.734375 1
268.058605 16540.335938 1
268.063579 23384.544922 1
268.066895 31295.697266 1
268.071869 25228.923828 1
268.075186 21717.498047 1
268.077673 22170.642578 1
268.081818 29705.720703 1
268.084305 24660.222656 1
268.085964 32554.494141 1
268.090938 121561.382813 4
268.093426 52433.320313 2
268.096742 259099.703125 9
268.104205 29481892.000000 999
268.110838 289909.312500 10
268.115814 47032.855469 2
268.118301 143335.062500 5
268.121618 24502.082031 1
268.123277 24824.343750 1
268.124936 40245.238281 1
268.128253 28436.062500 1
268.129911 23789.083984 1
268.131570 21152.777344 1
268.133229 15513.595703 1
268.134887 30485.158203 1
268.138205 17292.464844 1
268.141522 28435.046875 1
268.148157 24431.679688 1
268.153133 14821.853516 1
268.161428 17177.714844 1
268.180506 97278.140625 3
268.242732 24208.621094 1
268.333206 31115.414063 1
268.521772 28362.871094 1
269.102002 186826.468750 6
269.106172 3251062.250000 110
269.113676 32220.451172 1
269.382384 21224.240234 1
270.102865 16966.064453 1
270.106219 95579.421875 3
270.109573 95656.578125 3
272.034952 18986.400391 1
277.199902 38569.277344 1
279.157671 47746.761719 2
282.220291 56831.382813 2
290.079557 16159.736328 1
294.225799 18016.447266 1
299.181639 22190.589844 1
308.082650 26496.906250 1
308.090822 3031455.500000 103
308.100015 24018.730469 1
309.093254 194603.968750 7
310.086146 62247.847656 2
315.038592 16702.664063 1
322.256836 16413.552734 1
343.992533 39929.847656 1
345.000994 223316.218750 8
353.044016 18824.019531 1
361.044848 26207.441406 1
382.088768 17641.871094 1
385.017230 20039.568359 1
386.026654 17934.576172 1
391.282894 1610058.750000 55
392.286254 315332.187500 11
393.289058 15360.703125 1
394.069544 19625.208984 1
413.263556 22259.291016 1
436.339497 61736.097656 2
437.343196 25551.898438 1
484.113777 15554.343750 1
489.144285 314156.250000 11
490.147084 39380.472656 1
513.100567 20184.148438 1
542.052895 24274.851563 1
543.062629 15309.261719 1
658.379757 274451.906250 9
659.382842 82596.085938 3
//
