ACCESSION: MSBNK-Univ_Connecticut-CO000405
RECORD_TITLE: Spectinomycin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00di-9200000000-0501d665c905630b6b03
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  53.0399 1033.521 103
  55.0181 511.591 51
  55.0539 961.779 96
  56.0501 1414.474 141
  57.0341 2620.927 262
  57.0628 157.456 16
  58.0288 767.231 77
  58.0653 1499.06 150
  59.0368 1661.341 166
  60.0445 263.127 26
  65.0386 505.326 50
  67.0511 1239.348 124
  68.0493 2294.799 229
  68.9965 274.655 27
  69.0338 4263.784 426
  70.0654 9432.957 942
  71.0125 226.347 23
  71.0495 4505.013 450
  72.0448 9219.925 921
  73.0234 553.885 55
  73.051 3108.083 310
  74.0608 4338.972 433
  77.04 348.997 35
  78.0357 183.02 18
  79.0509 314.223 31
  80.0499 757.206 76
  81.0343 5645.363 564
  81.0675 171.115 17
  82.0657 3944.236 394
  83.0128 354.95 35
  83.0502 1893.797 189
  83.0822 111.873 11
  84.0447 2902.256 290
  84.0826 1148.183 115
  85.0381 3142.231 314
  85.0834 124.624 12
  86.0605 3405.388 340
  87.0085 1510.965 151
  87.0447 327.381 33
  88.0765 349.937 35
  91.0529 153.603 15
  92.0491 136.623 14
  93.0581 839.912 84
  94.0656 10000 999
  95.0117 239.411 24
  95.055 720.238 72
  96.0455 1523.81 152
  96.0829 640.351 64
  97.0453 1718.045 172
  98.0608 6629.073 662
  99.0459 2991.855 299
  99.0772 226.786 23
  100.0397 1020.99 102
  100.0767 810.15 81
  101.0463 200.345 20
  102.055 784.461 78
  106.067 173.434 17
  107.0732 199.342 20
  108.0792 303.916 30
  109.0295 1206.454 121
  109.0701 253.195 25
  110.0602 4163.534 416
  111.0604 1816.729 181
  112.0386 2888.784 289
  112.0776 2903.195 290
  113.0248 1117.794 112
  114.0565 629.699 63
  115.0593 105.702 11
  116.0705 438.283 44
  122.0604 2473.058 247
  123.0776 714.286 71
  124.0374 128.822 13
  124.0766 474.937 47
  125.0286 166.134 17
  125.1054 137.187 14
  126.0554 531.015 53
  127.0406 166.667 17
  128.0606 337.093 34
  129.0548 513.471 51
  135.0923 411.341 41
  138.0621 301.441 30
  139.0626 220.52 22
  140.069 594.298 59
  154.084 121.773 12
//