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MassBank Record: BML01785

N2-Isobutyryl-2'-deoxyguanosine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01785
RECORD_TITLE: N2-Isobutyryl-2'-deoxyguanosine; 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 0.583

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 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 4.289
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 336
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0029000000-88c64dda9bae4d7ccaf8
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  107.0365 43 2
  108.0182 49 3
  133.0145 127 7
  150.0425 1161 60
  150.078 44 2
  176.057 81 4
  183.0408 30 2
  220.0862 372 19
  220.1092 30 2
  223.0793 25 1
  266.0899 4728 244
  266.1371 239 12
  266.1765 45 2
  266.1949 34 2
  266.2385 50 3
  266.3046 30 2
  266.5261 21 1
  266.6039 28 1
  266.7598 25 1
  267.0927 45 2
  281.1149 29 1
  335.9989 30 2
  336.1309 19340 999
//

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