ACCESSION: MSBNK-Keio_Univ-KO009242
RECORD_TITLE: Specitinomycin; LC-ESI-IT; MS2; m/z: 333; [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 S044

CH$NAME: Specitinomycin
CH$NAME: Spectinomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₄N₂O₇
CH$EXACT_MASS: 332.15835
CH$SMILES: CNC(C(O)3)C(O)C([H])(O1)C([H])(C(NC)3)OC(O)(C(=O)2)C([H])(OC(C)C2)1
CH$IUPAC: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
CH$LINK: CAS 1695-77-8
CH$LINK: KEGG C02078
CH$LINK: NIKKAJI J7.562K
CH$LINK: PUBCHEM SID:5164
CH$LINK: INCHIKEY UNFWWIHTNXNPBV-WXKVUWSESA-N
CH$LINK: COMPTOX DTXSID9023592

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 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-000i-0931000000-72bf96c01e6ac30e14de
PK$ANNOTATION: m/z struct. num formula mass
  140.0 1 1 C7H10NO2 140.07115
  158.0 1 1 C7H12NO3 158.08172
  189.1 1 1 C8H17N2O3 189.12392
  245.1 0 1 C10H17N2O5 245.11375
  289.2 0 1 C12H21N2O6 289.13996
  305.2 0 1 C13H25N2O6 305.17126
  315.2 0 1 C14H23N2O6 315.15561
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  92.2 5.44 3
  93.2 1.44 1
  94.1 104.75 67
  95.1 25.07 16
  96.1 28.18 18
  97.1 2.56 2
  98.1 295.27 189
  99.1 23.25 15
  100.1 109.51 70
  101.0 10.19 7
  102.1 18.00 12
  105.1 2.75 2
  108.1 56.32 36
  109.1 35.25 23
  110.1 115.78 74
  111.0 18.31 12
  112.1 192.71 123
  113.1 4.13 3
  114.1 48.69 31
  115.1 8.50 5
  116.1 197.22 126
  118.2 6.38 4
  119.0 8.07 5
  120.0 21.06 13
  121.1 7.13 5
  122.1 306.13 196
  123.1 44.01 28
  124.1 60.13 39
  125.0 34.76 22
  126.1 168.46 108
  127.0 36.50 23
  128.1 53.50 34
  129.2 5.38 3
  130.1 42.82 27
  132.0 45.95 29
  133.1 8.57 5
  135.1 130.33 84
  136.1 12.94 8
  137.0 22.62 14
  138.0 73.45 47
  139.1 2.62 2
  140.0 641.83 411
  141.1 9.00 6
  142.1 121.51 78
  144.1 1.81 1
  145.1 6.75 4
  147.0 2.88 2
  149.1 2.56 2
  150.0 14.88 10
  151.0 9.19 6
  152.1 21.75 14
  153.1 113.75 73
  154.1 67.94 44
  155.1 5.31 3
  156.0 100.20 64
  157.1 16.26 10
  158.0 302.77 194
  159.2 1.44 1
  160.1 11.31 7
  162.1 17.01 11
  163.0 7.50 5
  164.1 19.63 13
  165.1 9.25 6
  166.1 7.19 5
  167.0 3.06 2
  168.1 8.94 6
  169.1 47.07 30
  170.1 72.20 46
  171.1 18.63 12
  172.0 12.50 8
  173.1 4.94 3
  174.1 8.81 6
  175.9 13.06 8
  178.1 16.75 11
  179.1 2.69 2
  180.1 17.87 11
  181.1 2.50 2
  182.0 35.01 22
  183.1 41.94 27
  184.0 20.06 13
  186.1 20.19 13
  187.1 331.02 212
  189.1 1558.94 999
  190.1 3.13 2
  190.9 16.57 11
  193.0 6.06 4
  194.1 5.75 4
  196.1 27.69 18
  198.1 34.38 22
  199.1 159.14 102
  200.0 49.88 32
  201.1 26.00 17
  202.1 29.81 19
  203.2 5.69 4
  204.3 6.56 4
  205.1 63.82 41
  206.2 4.00 3
  207.1 138.20 89
  208.0 8.06 5
  209.0 0.69 1
  210.1 36.38 23
  211.1 4.25 3
  212.2 34.25 22
  213.1 10.94 7
  214.1 8.63 6
  217.2 13.75 9
  219.1 60.56 39
  220.0 3.44 2
  222.1 41.00 26
  222.9 7.00 4
  224.1 19.81 13
  225.0 5.75 4
  226.1 13.06 8
  227.1 227.76 146
  228.1 65.50 42
  229.1 24.75 16
  230.0 2.88 2
  231.1 17.56 11
  233.0 32.38 21
  235.1 15.37 10
  238.1 5.13 3
  240.2 2.25 1
  241.1 1.69 1
  242.1 20.19 13
  243.2 119.07 76
  244.0 29.38 19
  245.1 130.39 84
  247.1 16.63 11
  249.0 7.63 5
  251.0 3.38 2
  251.9 0.88 1
  253.2 28.50 18
  254.1 9.13 6
  256.2 18.75 12
  257.1 28.13 18
  258.0 4.94 3
  259.0 1.63 1
  260.1 10.19 7
  261.1 7.75 5
  266.1 32.69 21
  269.1 67.26 43
  270.3 15.93 10
  271.1 106.33 68
  273.1 59.51 38
  275.2 21.07 14
  279.2 3.88 2
  284.1 98.95 63
  287.2 124.02 79
  289.2 240.59 154
  291.2 34.12 22
  297.2 76.07 49
  300.2 4.13 3
  302.2 147.76 95
  305.2 178.13 114
  313.4 1.56 1
  314.3 5.94 4
  315.2 264.27 169
  315.9 5.75 4
  322.4 5.63 4
  326.7 3.12 2
  332.1 3.88 2
  333.3 154.64 99
  348.9 1.06 1
//