ACCESSION: MSBNK-BGC_Munich-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
//