ACCESSION: MSBNK-Univ_Connecticut-CO000403
RECORD_TITLE: Spectinomycin; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.07.15, modified 2012.11.20)
AUTHORS: Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
LICENSE: CC BY-SA
PUBLICATION: Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g

CH$NAME: Spectinomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₄N₂O₇
CH$EXACT_MASS: 332.15835
CH$SMILES: [H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1
CH$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
CH$LINK: PUBCHEM CID:2021
CH$LINK: INCHIKEY UNFWWIHTNXNPBV-UHFFFAOYSA-N

AC$INSTRUMENT: Micromass Q-TOF II
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 333.16629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006w-6910000000-88815f2eac740cb55ee9
PK$NUM_PEAK: 126
PK$PEAK: m/z int. rel.int.
  55.0548 102.422 10
  56.0501 135.727 14
  57.0341 310.9 31
  58.0656 175.606 18
  60.0447 109.602 11
  67.0534 102.076 10
  68.0495 291.09 29
  69.0337 1018.166 102
  70.0655 1465.398 146
  71.0491 1650.519 165
  72.0449 3574.394 357
  73.0525 665.311 66
  74.0605 2481.834 248
  80.05 112.716 11
  81.0343 1077.855 108
  82.0658 1259.516 126
  83.0503 626.211 63
  84.0445 751.038 75
  84.0825 292.993 29
  85.03 1006.92 101
  85.0749 729.844 73
  86.0611 1969.723 197
  87.0075 146.799 15
  87.0457 124.827 12
  87.0923 130.882 13
  88.0766 348.702 35
  94.0658 3142.734 314
  95.051 152.855 15
  96.0444 489.187 49
  96.0821 522.924 52
  97.041 270.329 27
  97.0595 281.574 28
  98.0605 10000 999
  99.0453 5486.159 548
  99.0795 158.391 16
  100.0377 1419.55 142
  100.0765 3351.211 335
  101.0566 210.813 21
  102.0555 1198.097 120
  109.0293 1120.242 112
  110.0605 1224.913 122
  111.0568 645.242 64
  112.0363 1106.401 111
  112.0768 4671.28 467
  112.1127 101.99 10
  113.0291 138.668 14
  113.0592 110.986 11
  114.0553 1744.81 174
  114.096 237.197 24
  115.0614 186.332 19
  116.0707 3711.073 371
  122.0602 5166.955 516
  123.0785 588.149 59
  124.0763 1061.419 106
  125.0251 123.183 12
  125.0613 109.948 11
  125.1065 309.602 31
  126.0549 307.439 31
  126.0935 119.118 12
  127.0399 786.073 79
  128.0685 839.706 84
  129.055 1711.073 171
  130.0484 133.564 13
  130.0864 298.183 30
  132.0655 158.045 16
  135.092 1044.118 104
  136.0764 131.228 13
  138.0567 936.851 94
  138.0955 100.173 10
  139.0621 511.851 51
  140.0707 7753.46 775
  141.0604 361.592 36
  142.0859 743.858 74
  144.0854 119.896 12
  145.0493 310.035 31
  152.0748 344.291 34
  153.1025 1147.059 115
  154.0853 640.225 64
  156.0658 832.007 83
  157.0683 189.446 19
  158.0812 2089.1 209
  160.0948 112.716 11
  168.0713 224.654 22
  170.082 654.931 65
  171.0642 107.958 11
  171.1123 219.291 22
  172.0964 504.412 50
  176.0894 122.405 12
  178.0694 126.73 13
  180.0941 172.059 17
  182.0805 651.125 65
  184.0793 242.561 24
  186.0814 160.467 16
  187.1058 150.173 15
  189.1231 2416.09 241
  196.0882 279.412 28
  198.0854 192.734 19
  199.1076 199.827 20
  200.0918 998.27 100
  205.1183 169.81 17
  207.1335 509.429 51
  212.0933 149.567 15
  214.1001 177.163 18
  217.1167 130.45 13
  224.0888 138.927 14
  227.1161 232.007 23
  228.0865 497.751 50
  233.1172 105.277 11
  238.1136 198.616 20
  240.0868 142.82 14
  242.0987 239.446 24
  243.1322 744.118 74
  244.1148 137.197 14
  245.1109 245.502 25
  247.128 175.519 18
  256.1172 144.81 14
  258.0973 307.526 31
  266.1018 189.879 19
  284.1106 733.478 73
  287.1575 127.595 13
  289.1432 136.592 14
  291.1141 155.45 16
  302.1223 743.512 74
  305.1697 301.817 30
  315.1533 318.339 32
  333.1642 4661.765 466
//