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MassBank Record: BML01797

N2-Isobutyryl-2'-deoxyguanosine; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

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

ACCESSION: BML01797
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 0.583

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 4.289
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 150
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0ue9-0900000000-a3ac20ae005a76b6d69f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  105.0207 86 11
  106.0315 91 11
  106.0407 45 6
  107.0354 746 93
  108.0203 1537 192
  108.0528 39 5
  111.0553 339 42
  111.0641 32 4
  125.0444 26 3
  132.0322 97 12
  133.0156 4101 511
  133.0515 230 29
  133.0801 36 4
  133.0885 26 3
  133.1232 77 10
  133.1559 21 3
  134.0347 219 27
  134.0613 21 3
  149.0367 161 20
  150.0416 8011 999
  150.0795 263 33
  150.1045 27 3
  150.1298 84 10
  150.1555 99 12
  150.1947 21 3
  150.2529 23 3
  150.3749 20 2
  150.3993 26 3
  150.4387 24 3
  150.553 21 3
  150.7939 25 3
  151.1949 22 3
  159.0375 46 6
  161.3766 30 4
  176.0582 817 102
  176.0908 26 3
  192.4152 51 6
  220.0756 91 11
  220.0917 28 3
  248.0758 21 3
  266.0879 197 25
//

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