ACCESSION: MSBNK-Washington_State_Univ-BML01760
RECORD_TITLE: N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-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 1.363

CH$NAME: N2-Isobutyryl-5'-O-(4,4'-dimethoxytrityl)-2'-deoxyguanosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₃₇N₅O₇
CH$EXACT_MASS: 639.269299
CH$SMILES: CC(C)C(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3C[C@@H]([C@H](O3)COC(C4=CC=CC=C4)(C5=CC=C(C=C5)OC)C6=CC=C(C=C6)OC)O
CH$IUPAC: InChI=1S/C35H37N5O7/c1-21(2)32(42)38-34-37-31-30(33(43)39-34)36-20-40(31)29-18-27(41)28(47-29)19-46-35(22-8-6-5-7-9-22,23-10-14-25(44-3)15-11-23)24-12-16-26(45-4)17-13-24/h5-17,20-21,27-29,41H,18-19H2,1-4H3,(H2,37,38,39,42,43)/t27-,28+,29+/m0/s1
CH$LINK: CAS 68892-41-1
CH$LINK: CHEMSPIDER 2006638
CH$LINK: COMPTOX DTXSID1074965
CH$LINK: INCHIKEY RMQXDNUKLIDXOS-ZGIBFIJWSA-N
CH$LINK: PUBCHEM CID:135445746

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 10.038
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 303
MS$FOCUSED_ION: PRECURSOR_M/Z 640.2766
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-3e349e237a7160ee3ecc
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
303.1365 217 999
//