ACCESSION: MSBNK-Keio_Univ-KO009272
RECORD_TITLE: Thymidine; LC-ESI-IT; MS2; m/z: 243; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T014

CH$NAME: Thymidine
CH$NAME: Deoxythymidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₄N₂O₅
CH$EXACT_MASS: 242.09027
CH$SMILES: OC[C@@H](O1)[C@@H](O)C[C@@H]1N(C=2)C(=O)NC(=O)C(C)2
CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1
CH$LINK: CAS 50-89-5
CH$LINK: CHEBI 17748
CH$LINK: KEGG C00214
CH$LINK: NIKKAJI J4.548I
CH$LINK: PUBCHEM SID:3514
CH$LINK: INCHIKEY IQFYYKKMVGJFEH-XLPZGREQSA-N
CH$LINK: COMPTOX DTXSID5023661

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 243
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-004i-1900000000-7b67aad6f6257db9d603
PK$ANNOTATION: m/z struct. num formula mass
  81.1 1 1 C5H5O 81.03404
  99.1 0 1 C5H7O2 99.0446
  117.1 1 1 C5H9O3 117.05517
  127.1 1 1 C5H7N2O2 127.05075
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
  69.2 162.13 3
  71.1 171.20 4
  73.1 129.04 3
  76.2 3.06 1
  80.3 18.72 1
  81.1 4744.29 99
  82.2 22.00 1
  83.2 11.91 1
  84.1 21.50 1
  85.2 57.47 1
  87.2 5.38 1
  88.2 15.13 1
  91.2 14.91 1
  92.1 3.47 1
  93.2 21.63 1
  95.1 95.97 2
  97.1 62.10 1
  98.2 33.63 1
  99.1 4130.76 86
  99.9 11.81 1
  101.1 10.16 1
  102.2 19.94 1
  103.1 10.75 1
  105.0 91.32 2
  107.1 10.13 1
  109.1 93.26 2
  110.1 202.23 4
  111.2 59.47 1
  113.1 103.13 2
  114.0 35.13 1
  115.0 4.22 1
  116.0 10.81 1
  117.1 6787.10 141
  119.1 34.25 1
  121.2 46.13 1
  123.0 52.00 1
  125.2 49.94 1
  126.1 14.06 1
  127.1 47931.14 999
  128.1 15.72 1
  130.0 79.57 2
  131.1 77.07 2
  132.1 14.53 1
  133.1 31.63 1
  135.1 74.50 2
  137.2 11.88 1
  139.1 11.34 1
  141.1 63.85 1
  143.0 21.75 1
  144.9 247.76 5
  145.9 8.16 1
  147.0 27.66 1
  147.8 4.88 1
  149.1 6.47 1
  150.1 3.34 1
  151.0 59.88 1
  153.0 7.69 1
  155.1 123.79 3
  156.1 12.72 1
  157.1 10.06 1
  158.0 52.32 1
  159.1 111.47 2
  160.9 105.23 2
  162.9 41.19 1
  164.1 22.88 1
  165.1 74.57 2
  166.1 16.56 1
  167.1 6.09 1
  169.1 146.98 3
  171.0 111.63 2
  172.1 15.91 1
  173.1 145.38 3
  175.2 24.78 1
  179.3 4.94 1
  180.1 6.00 1
  181.1 97.25 2
  182.2 30.06 1
  183.1 401.68 8
  184.1 11.94 1
  185.0 303.93 6
  186.2 8.84 1
  187.2 181.13 4
  189.1 16.28 1
  190.1 5.88 1
  193.0 32.03 1
  195.2 38.72 1
  197.1 147.51 3
  198.0 29.16 1
  199.1 76.94 2
  200.0 21.22 1
  201.1 361.99 8
  202.2 16.69 1
  203.0 185.20 4
  204.1 9.16 1
  205.1 45.06 1
  206.3 58.25 1
  207.1 956.05 20
  208.2 38.78 1
  211.1 91.50 2
  212.0 7.91 1
  212.7 7.72 1
  213.4 30.35 1
  215.2 144.88 3
  216.6 3.09 1
  221.0 55.75 1
  222.0 13.50 1
  224.1 71.38 1
  225.1 2951.68 62
  226.2 215.48 4
  227.1 9.47 1
  228.1 19.47 1
  229.1 6.13 1
  239.0 39.10 1
  240.1 16.38 1
  241.1 11.75 1
  242.2 291.89 6
  243.2 364.24 8
  244.2 44.75 1
  245.3 68.16 1
  247.5 1.88 1
  250.7 9.38 1
//