ACCESSION: MSBNK-BGC_Munich-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
//