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MassBank Record: BML01225

2'-Deoxyadenosine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01225
RECORD_TITLE: 2'-Deoxyadenosine; 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 0.263

CH$NAME: 2'-Deoxyadenosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H13N5O3
CH$EXACT_MASS: 251.101839
CH$SMILES: C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O
CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)
CH$LINK: CAS 13276-53-4
CH$LINK: CHEMSPIDER 616
CH$LINK: PUBCHEM CID:636
CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-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 POSITIVE
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 1.919
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 136
MS$FOCUSED_ION: PRECURSOR_M/Z 252.1091
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0900000000-08f797dea7a2d8c4f197
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  114.9457 174 67
  117.0538 29 11
  119.0366 69 26
  136.061 2608 999
  136.0938 63 24
  136.1205 33 13
  136.17 33 13
  148.9689 149 57
  192.9628 49 19
//

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