MassBank Record: MSBNK-RIKEN-PR310812
ACCESSION: MSBNK-RIKEN-PR310812
RECORD_TITLE: Uridine (not validated); LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: Annotation level-2
CH$NAME: Uridine (not validated)
CH$COMPOUND_CLASS: Nucleosides
CH$FORMULA: C9H12N2O6
CH$EXACT_MASS: 244.203
CH$SMILES: O=C1C=CN(C(=O)N1)C2OC(CO)C(O)C2(O)
CH$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)
CH$LINK: INCHIKEY
DRTQHJPVMGBUCF-UHFFFAOYSA-N
AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.8
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0781
PK$SPLASH: splash10-03di-1910000000-d41f0e7808303f3db210
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
69.07008 21.0 37
84.08297 18.0 32
86.08932 33.0 59
86.09749 38.0 68
96.0033 23.0 41
98.06538 35.0 62
108.05247 24.0 43
111.08985 19.0 34
112.04742 16.0 29
113.03626 560.0 999
114.036 16.0 29
114.09037 20.0 36
115.03464 16.0 29
120.07972 25.0 45
129.06801 23.0 41
133.05035 17.0 30
137.04189 22.0 39
142.93124 35.0 62
143.03976 20.0 36
146.09436 19.0 34
156.05832 21.0 37
168.06282 16.0 29
171.06871 16.0 29
183.11212 18.0 32
207.97501 40.0 71
227.09 26.0 46
228.14516 19.0 34
245.07457 30.0 54
//