ACCESSION: MSBNK-Washington_State_Univ-BML01774
RECORD_TITLE: N2-Isobutyryl-2'-deoxyguanosine; LC-ESI-QTOF; MS2; CE 40 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 0.587

CH$NAME: N2-Isobutyryl-2'-deoxyguanosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₉N₅O₅
CH$EXACT_MASS: 337.138619
CH$SMILES: CC(C)C(=O)NC1=NC(=O)C2=C(N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)O
CH$IUPAC: InChI=1S/C14H19N5O5/c1-6(2)12(22)17-14-16-11-10(13(23)18-14)15-5-19(11)9-3-7(21)8(4-20)24-9/h5-9,20-21H,3-4H2,1-2H3,(H2,16,17,18,22,23)/t7-,8+,9+/m0/s1
CH$LINK: CAS 68892-42-2
CH$LINK: CHEMSPIDER 599568
CH$LINK: PUBCHEM CID:135407017
CH$LINK: INCHIKEY SIDXEQFMTMICKG-DJLDLDEBSA-N
CH$LINK: COMPTOX DTXSID90218970

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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 4.324
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 152
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1459
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0900000000-7518ad086ca7645e4a8a
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  110.0345 126 80
  135.0296 573 365
  152.0561 1570 999
  152.0914 52 33
  162.0404 29 18
  204.0878 77 49
  222.0989 66 42
//