ACCESSION: MSBNK-RIKEN_NPDepo-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 T, Okano A, CSRS, RIKEN
LICENSE: CC BY
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: 251.2468
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: CHEMSPIDER 616 13135 65203 20025407 21112477 24765642
CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-RRKCRQDMSA-N
CH$LINK: COMPTOX DTXSID10883624
CH$LINK: PUBCHEM CID:13730

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
//