MassBank Record: CB000289



 Adenine deoxyriboside 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine; LC-ESI-QQQ; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CB000289
RECORD_TITLE: Adenine deoxyriboside 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
COMMENT: Formula(Parent): C10H13N5O3
COMMENT: Bottle Name:2'-Deoxyadenosine monohydrate
COMMENT: PRIME Parent Name:2'-Deoxyadenosine
COMMENT: PRIME in-house No.:0140, Purines

CH$NAME: dA CH$NAME: 2'-Deoxy-A CH$NAME: Adenine deoxyriboside CH$NAME: 9-(2-Deoxy-beta-D-ribofuranosyl)adenine CH$NAME: adenyldeoxyriboside CH$NAME: 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine CH$NAME: Adenine deoxyriboside 9-(2-Deoxy-beta-D-erythro-pentofuranosyl)adenine CH$COMPOUND_CLASS: Carbohydrates CH$FORMULA: C10H13N5O3 CH$EXACT_MASS: 251.24681 CH$SMILES: Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 CH$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)/t5-,6+,7+/m0/s1 CH$LINK: CAS 958-09-8 CH$LINK: PUBCHEM CID:616 13135 65203 20025407 21112477 24765642 CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-RRKCRQDMSA-N
AC$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0940000000-4ab40a7e98bf4f91a863 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 135.4000 1401207.2500 277 135.5000 3519493.2500 697 135.6000 4564586.5000 905 135.7000 4907936.5000 973 135.8000 5035867.0000 999 135.9000 4907480.5000 973 136.0000 4793389.0000 950 136.1000 4774373.5000 947 136.2000 4627200.5000 917 136.3000 4051628.7500 803 136.4000 3392474.7500 672 136.5000 1563097.6250 309 136.6000 671624.8125 132 136.7000 619137.1875 121 136.8000 545322.6250 107 136.9000 575571.3125 113 137.0000 633301.1250 124 137.1000 699561.6875 137 137.2000 635287.2500 125 137.3000 527056.2500 103 137.4000 373305.7500 73 137.5000 130893.0625 24 220.8000 161402.2656 31 251.4000 688328.2500 135 251.5000 1569479.5000 310 251.6000 1910713.1250 378 251.7000 2087353.8750 413 251.8000 2259598.5000 447 251.9000 2239052.5000 443 252.0000 2456231.5000 486 252.1000 2379518.7500 471 252.2000 2309188.2500 457 252.3000 2104806.0000 416 252.4000 1939333.8750 384 252.5000 786172.2500 155 252.6000 556523.5000 109 252.7000 407461.6250 79 252.8000 433835.6563 85 252.9000 405573.1563 79 253.0000 650525.5625 128 253.1000 384408.8438 75 253.2000 336154.2813 65 253.3000 355853.2813 69 253.4000 288713.6250 56 253.5000 133530.4844 25 //