MassBank Record: RP031503



 Pseudouridine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP031503
RECORD_TITLE: Pseudouridine; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Standard Compound
COMMENT: INTERNAL_ID 315

CH$NAME: Pseudouridine CH$NAME: 5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Metabolomics Standard CH$FORMULA: C9H12N2O6 CH$EXACT_MASS: 244.0695 CH$SMILES: c1c(c(nc(n1)O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O CH$IUPAC: InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 CH$LINK: CAS 1445-07-4 CH$LINK: CHEBI 17802 CH$LINK: KEGG C02067 CH$LINK: PUBCHEM CID:15047 CH$LINK: INCHIKEY PTJWIQPHWPFNBW-GBNDHIKLSA-N CH$LINK: CHEMSPIDER 14319
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.658 min AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 245.0762 MS$FOCUSED_ION: PRECURSOR_M/Z 245.0768 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-001i-9300000000-67790fa22029fa48fb57 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 55.0173 312 81 57.0326 72 18 61.028 114 29 64.076 46 12 65.0379 1750 456 67.017 186 48 67.0416 216 56 69.0334 296 77 69.9927 130 33 70.0519 38 9 70.0773 38 9 73.0282 42 10 78.0337 210 54 79.0172 76 19 80.0492 1600 417 81.0331 72 18 81.0529 158 41 82.0281 3828 999 82.0645 538 140 83.0124 52 13 83.0682 36 9 84.0436 1088 283 90.0343 194 50 92.0488 1482 386 93.0326 410 106 93.0532 90 23 94.0289 92 24 94.0373 72 18 94.0643 38 9 95.0121 36 9 96.044 842 219 97.0283 64 16 99.0225 44 11 100.0388 1096 286 103.0173 76 19 105.0331 200 52 108.0437 234 61 110.0212 80 20 110.0588 126 32 111.0426 96 25 111.0647 62 16 112.0387 156 40 120.0447 210 54 121.0271 112 29 122.0429 56 14 125.0336 328 85 126.0542 82 21 127.0499 64 16 128.0683 64 16 139.0113 62 16 139.0464 54 14 148.0405 148 38 155.0451 452 117 156.0499 40 10 163.0499 504 131 164.0546 60 15 166.0466 42 10 167.0467 202 52 168.0172 38 9 169.0614 44 11 179.0439 92 24 180.052 36 9 191.0428 54 14 192.0528 54 14 //