ACCESSION: MSBNK-BGC_Munich-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
//