MassBank Record: RP031502



 Pseudouridine; LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP031502
RECORD_TITLE: Pseudouridine; LC-ESI-QTOF; MS2; CE: 20; 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 20 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: splash10-052f-0910000000-66582aaedfa7c4589def PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 47.0478 40 4 51.1042 54 5 53.0833 48 5 55.0166 70 7 59.0242 36 3 61.9879 36 3 63.0555 36 3 65.0112 38 3 66.0668 40 4 71.0943 62 6 80.0498 136 14 82.0284 856 89 83.0851 38 3 84.0436 398 41 85.0277 82 8 85.0366 68 7 89.0348 36 3 91.041 64 6 91.0613 130 13 92.0493 114 11 92.9929 74 7 94.0293 64 6 96.0432 162 16 98.032 52 5 100.0398 234 24 102.0164 52 5 104.0615 66 6 105.9777 52 5 106.0535 36 3 110.0593 102 10 115.0188 40 4 117.1028 112 11 118.9839 60 6 120.0323 60 6 120.0432 124 13 121.0532 86 9 125.0344 1336 140 126.0378 116 12 127.0377 36 3 127.0604 74 7 132.0625 48 5 135.042 38 3 137.0344 60 6 138.0532 112 11 139.0512 186 19 143.0356 38 3 144.0279 80 8 144.0411 82 8 146.022 56 5 147.0547 140 14 148.0382 772 81 149.041 78 8 150.0553 42 4 151.049 424 44 153.0312 62 6 153.0634 132 13 155.0442 3852 404 159.9858 42 4 162.0187 44 4 163.0492 2074 217 164.0535 180 18 165.0309 68 7 166.0493 948 99 167.0443 3054 320 168.0307 60 6 168.048 138 14 169.0377 40 4 171.0865 54 5 171.9802 50 5 172.9719 46 4 173.0284 62 6 174.018 38 3 174.0665 44 4 176.0734 36 3 179.0451 2508 263 180.0483 172 18 181.0595 440 46 187.0934 68 7 191.0446 9520 999 192.0277 52 5 192.0478 534 56 194.03 38 3 196.0565 48 5 197.051 66 6 209.0547 4636 486 210.0586 422 44 245.0765 106 11 //