ACCESSION: MSBNK-Keio_Univ-KO009132
RECORD_TITLE: Orotidine 5'-monophosphate; LC-ESI-IT; MS2; m/z: 369; [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 O015

CH$NAME: Orotidine 5'-monophosphate
CH$NAME: Orotidine 5'-phosphate
CH$NAME: Orotidylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃N₂O₁₁P
CH$EXACT_MASS: 368.02570
CH$SMILES: OC(=O)C(=C2)N(C(=O)NC(=O)2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
CH$IUPAC: InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1
CH$LINK: CAS 2149-82-8
CH$LINK: CHEBI 15842
CH$LINK: KEGG C01103
CH$LINK: NIKKAJI J13.801K
CH$LINK: PUBCHEM SID:4337
CH$LINK: INCHIKEY KYOBSHFOBAOFBF-XVFCMESISA-N

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$FOCUSED_ION: PRECURSOR_M/Z 369
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0295000000-3fe06a018a7b9c14e790
PK$ANNOTATION: m/z struct. num formula mass
  195.0 0 1 C5H8O6P 195.00585
  213.0 1 1 C5H10O7P 213.01641
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  97.0 2.87 2
  105.0 11.93 6
  107.3 0.93 1
  109.3 35.80 19
  116.1 1.93 1
  119.1 4.06 2
  121.1 17.06 9
  123.1 11.39 6
  126.0 8.27 4
  129.0 8.33 4
  131.0 29.45 16
  132.0 8.07 4
  133.1 1.60 1
  135.0 22.26 12
  137.1 4.06 2
  138.2 2.33 1
  139.1 1.93 1
  145.1 10.13 5
  147.1 5.87 3
  148.1 2.80 2
  149.1 21.20 11
  150.2 5.13 3
  151.0 2.06 1
  153.1 3.00 2
  157.0 15.92 9
  158.5 1.87 1
  159.1 2.40 1
  161.2 32.39 17
  163.1 5.73 3
  165.1 7.07 4
  166.1 4.40 2
  167.1 12.20 7
  169.1 2.00 1
  169.9 1.60 1
  173.3 5.79 3
  174.0 2.40 1
  175.0 1.20 1
  176.1 0.87 1
  177.1 4.93 3
  178.1 1.07 1
  179.2 1.67 1
  180.1 2.27 1
  181.2 2.00 1
  182.1 2.53 1
  183.1 7.93 4
  184.1 10.86 6
  187.1 19.39 10
  189.2 18.86 10
  191.0 25.19 14
  192.1 7.60 4
  193.1 15.39 8
  193.9 1.93 1
  195.0 175.04 94
  199.9 6.13 3
  201.2 11.00 6
  203.1 21.26 11
  204.1 1.13 1
  205.2 3.27 2
  206.0 1.27 1
  211.2 28.73 16
  212.3 25.86 14
  213.0 1851.37 999
  214.0 7.13 4
  215.2 3.93 2
  217.1 1.13 1
  219.2 3.60 2
  221.0 14.93 8
  221.9 0.73 1
  222.9 4.47 2
  225.0 0.73 1
  226.0 1.53 1
  227.0 4.07 2
  229.2 6.33 3
  231.2 18.87 10
  233.2 10.26 6
  235.1 4.47 2
  237.1 3.53 2
  238.2 2.33 1
  239.0 8.00 4
  241.2 16.59 9
  243.2 10.27 6
  244.2 7.60 4
  247.2 17.72 10
  248.1 15.07 8
  249.1 8.33 4
  251.0 7.26 4
  253.1 6.53 4
  257.2 14.33 8
  258.1 2.07 1
  259.3 6.40 3
  261.0 8.33 4
  262.6 8.06 4
  264.0 20.66 11
  265.1 21.39 12
  267.0 6.66 4
  269.1 3.27 2
  271.2 18.86 10
  272.0 1.60 1
  273.2 23.93 13
  276.1 6.73 4
  277.3 10.86 6
  279.1 7.53 4
  280.1 16.47 9
  281.2 9.53 5
  282.4 2.27 1
  283.2 0.67 1
  284.1 3.13 2
  285.4 1.47 1
  287.1 67.47 36
  288.4 7.13 4
  291.3 9.20 5
  293.1 9.66 5
  295.3 1.80 1
  295.9 5.53 3
  297.1 3.40 2
  303.2 11.54 6
  304.9 2.60 1
  306.3 19.33 10
  307.3 22.47 12
  308.1 13.33 7
  309.1 195.44 105
  310.1 1.47 1
  311.2 4.40 2
  313.3 14.20 8
  315.2 1.73 1
  321.4 2.93 2
  323.3 11.53 6
  324.3 94.31 51
  325.2 14.13 8
  327.1 192.84 104
  328.9 5.00 3
  330.4 6.67 4
  331.1 15.13 8
  331.9 4.07 2
  333.2 76.45 41
  336.3 21.66 12
  337.2 35.93 19
  339.3 6.40 3
  340.4 8.27 4
  348.9 5.00 3
  350.2 21.92 12
  351.2 128.24 69
  352.3 62.37 34
  353.0 14.46 8
  355.1 14.13 8
  363.7 3.20 2
  365.8 4.40 2
  368.4 99.72 54
  369.3 258.24 139
  370.2 14.13 8
  371.0 1.80 1
  373.2 16.47 9
  374.4 1.93 1
  379.4 2.46 1
  381.9 2.07 1
  385.7 3.60 2
  387.1 1.73 1
  390.3 27.06 15
  391.2 58.98 32
  392.2 55.05 30
  393.1 5.60 3
  404.2 1.40 1
//