MassBank Record: RP031501



 Pseudouridine; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: RP031501
RECORD_TITLE: Pseudouridine; LC-ESI-QTOF; MS2; CE: 10; 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 10 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: splash10-0a4i-0290000000-94ce7c36c8d2397834b0 PK$NUM_PEAK: 112 PK$PEAK: m/z int. rel.int. 53.0017 64 1 55.0055 42 1 64.0389 72 2 64.0871 42 1 66.0215 36 1 72.0417 38 1 76.0268 94 2 76.0725 76 2 80.9815 50 1 81.0334 40 1 85.028 102 2 87.0444 64 1 89.0579 36 1 89.9944 54 1 90.0107 48 1 91.038 52 1 91.0975 38 1 94.0412 104 2 97.9873 74 2 100.0051 52 1 100.0959 56 1 101.035 62 1 101.9931 38 1 102.0553 36 1 103.9857 48 1 108.0816 48 1 109.0043 38 1 110.9933 40 1 112.999 46 1 113.0468 36 1 114.9902 48 1 115.9732 54 1 117.978 84 2 117.9898 74 2 119.0115 66 1 121.0264 66 1 122.0322 64 1 123.0392 72 2 125.0341 398 11 125.0709 48 1 127.0011 40 1 128.0503 66 1 129.0891 74 2 130.0347 60 1 133.0852 44 1 138.0437 78 2 141.0858 40 1 142.0007 50 1 142.06 48 1 144.0849 92 2 144.9981 40 1 146.0925 38 1 147.0628 38 1 148.049 62 1 151.0338 48 1 151.0497 54 1 153.0608 126 3 155.0447 2958 83 156.049 296 8 156.0891 78 2 156.9976 52 1 157.0216 44 1 157.0328 52 1 158.9812 46 1 160.0334 40 1 160.9882 42 1 163.0507 154 4 163.0643 92 2 164.0501 54 1 166.0494 318 8 167.0452 304 8 167.0701 64 1 168.0413 78 2 168.0501 52 1 168.9826 94 2 170.993 38 1 172.0441 56 1 173.9767 80 2 174.0643 40 1 175.0349 50 1 175.0822 42 1 175.9844 40 1 176.0303 64 1 177.0245 36 1 177.1137 48 1 179.0444 4094 115 181.0484 126 3 181.0611 198 5 186.9745 40 1 187.0083 40 1 190.0688 84 2 191.0449 3470 97 192.0481 434 12 193.0835 54 1 195.9863 36 1 200.0643 56 1 202.033 56 1 203.0285 38 1 204.0495 38 1 206.0285 66 1 206.0665 92 2 209.0551 35464 999 210.0586 2924 82 211.0608 338 9 212.0661 106 2 213.0973 36 1 221.9896 52 1 225.0743 64 1 227.0666 514 14 238.9941 106 2 245.0764 15852 446 247.0811 226 6 //