ACCESSION: MSBNK-Metabolon-MT000069
RECORD_TITLE: Pseudouridine; LC-ESI-IT; MS2; m/z: 243.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Pseudouridine
CH$COMPOUND_CLASS: Natural Product; Ribonucleic acids
CH$FORMULA: C₉H₁₂N₂O₆
CH$EXACT_MASS: 244.06954
CH$SMILES: OCC([H])(O1)C([H])(O)C([H])(O)C([H])1C(=C2)C(=O)NC(=O)N2
CH$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: HMDB HMDB00767
CH$LINK: KEGG C02067
CH$LINK: INCHIKEY PTJWIQPHWPFNBW-GBNDHIKLSA-N

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 243.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-0udi-0900000000-6ade42aaa885371e176c
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  110.2 0.3 3
  140.1 2.1 21
  153.0 100.0 999
  154.1 2.5 25
  165.1 0.4 4
  183.1 18.3 183
  184.1 0.6 6
  195.1 0.3 3
  213.1 0.3 3
  225.1 0.5 5
//