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MassBank Record: BML01791

N2-Isobutyryl-2'-deoxyguanosine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01791
RECORD_TITLE: N2-Isobutyryl-2'-deoxyguanosine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$FOCUSED_ION: BASE_PEAK 266
MS$FOCUSED_ION: PRECURSOR_M/Z 336.1313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0491000000-aed8958586b7a4136757
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  107.0379 148 12
  108.0204 97 8
  111.0572 33 3
  132.0282 35 3
  133.015 384 30
  150.0417 6879 535
  150.0769 267 21
  150.0972 65 5
  150.1228 41 3
  150.1545 92 7
  150.2503 22 2
  150.4054 23 2
  176.0563 595 46
  191.0141 20 2
  220.0847 1457 113
  220.1234 38 3
  220.1544 32 2
  220.1865 24 2
  220.2173 28 2
  223.0798 149 12
  236.0818 21 2
  246.0959 65 5
  248.0795 92 7
  266.0892 12839 999
  266.1269 52 4
  266.1849 82 6
  266.206 67 5
  266.2412 166 13
  266.2876 76 6
  266.3141 28 2
  266.3412 43 3
  266.3608 23 2
  266.3933 42 3
  266.4129 49 4
  266.4454 30 2
  266.482 43 3
  266.5151 43 3
  266.5741 73 6
  266.6173 46 4
  266.6661 73 6
  266.713 44 3
  266.7665 46 4
  266.8035 44 3
  266.819 23 2
  266.8769 31 2
  266.9565 25 2
  266.989 29 2
  267.0376 43 3
  267.0717 44 3
  267.1103 33 3
  267.1505 55 4
  267.1732 23 2
  267.2561 32 2
  267.3075 21 2
  267.3421 30 2
  267.4356 23 2
  267.4702 28 2
  267.5875 21 2
  336.1313 3078 239
//

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