ACCESSION: MSBNK-Washington_State_Univ-BML01443
RECORD_TITLE: 5-Bromo-2'-deoxyuridine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.226

CH$NAME: 5-Bromo-2'-deoxyuridine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₁BrN₂O₅
CH$EXACT_MASS: 305.985134
CH$SMILES: C1C(C(OC1N2C=C(C(=O)NC2=O)Br)CO)O
CH$IUPAC: InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)
CH$LINK: CAS 59-14-3
CH$LINK: CHEMSPIDER 206128
CH$LINK: PUBCHEM CID:236184
CH$LINK: INCHIKEY WOVKYSAHUYNSMH-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.668
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 305
MS$FOCUSED_ION: PRECURSOR_M/Z 304.9778
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0629000000-cbcbc8d7d311285c7089
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  107.2803 41 103
  113.8269 25 63
  141.0141 53 133
  152.0351 71 179
  175.7203 31 78
  179.5981 23 58
  188.9297 29 73
  201.983 33 83
  214.9382 56 141
  284.665 23 58
  304.9785 397 999
//