ACCESSION: MSBNK-Univ_Connecticut-CO000404
RECORD_TITLE: Spectinomycin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-00dj-9400000000-d01f52ac22465080ddf1
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  53.0398 395.543 40
  55.0187 209.935 21
  55.0546 423.954 42
  56.0502 529.942 53
  57.0338 1060.395 106
  58.0295 215.039 21
  58.0653 663.831 66
  59.0368 412.555 41
  60.0443 219.292 22
  65.0382 193.603 19
  67.0523 474.311 47
  68.0495 1126.744 113
  68.9958 107.486 11
  69.0334 2640.354 264
  70.0654 5190.541 519
  71.0114 147.686 15
  71.0493 4169.786 417
  72.045 6830.555 682
  73.0237 241.919 24
  73.0518 1628.615 163
  74.0606 3776.795 377
  77.0401 114.069 11
  79.0556 179.483 18
  80.0501 364.24 36
  81.0345 3492.685 349
  82.0658 2790.065 279
  83.0116 219.633 22
  83.0502 1386.866 139
  84.0445 1602.586 160
  84.0824 870.534 87
  85.0311 1995.577 199
  85.0635 881.082 88
  86.0609 3351.48 335
  87.0083 775.094 77
  87.0457 282.579 28
  88.0765 377.339 38
  93.0579 346.036 35
  94.0658 6925.825 692
  95.0117 120.432 12
  95.0529 507.486 51
  96.0441 1053.079 105
  96.0822 727.969 73
  97.0446 774.923 77
  97.0552 536.237 54
  98.0605 10000 999
  99.0455 5682.205 568
  99.0783 240.558 24
  100.0391 1290.575 129
  100.0765 2121.47 212
  101.0466 214.529 21
  102.0554 1150.902 115
  107.0668 100.868 10
  108.0816 220.483 22
  109.0285 1315.073 131
  110.0608 2487.241 248
  111.057 1565.839 156
  112.0376 2177.611 218
  112.0765 5489.963 548
  113.0281 500.851 50
  113.0563 117.931 12
  114.0553 1373.426 137
  114.0975 139.469 14
  115.06 188.67 19
  116.0712 1302.654 130
  122.06 4396.053 439
  123.076 728.649 73
  124.0754 831.575 83
  125.0293 195.985 20
  125.1061 230.18 23
  126.0562 471.929 47
  127.0397 478.224 48
  128.0656 761.483 76
  129.0542 1472.269 147
  130.0506 159.544 16
  135.0916 709.255 71
  138.0576 659.238 66
  139.0629 485.88 49
  140.0709 2606.329 260
  141.058 244.981 24
  142.0856 312.521 31
  150.0623 124.855 12
  152.0739 225.927 23
  153.1011 266.077 27
  154.0844 448.962 45
  156.0662 172.848 17
  158.0797 444.709 44
  168.0661 110.752 11
  170.0798 219.633 22
  172.0951 124.158 12
  182.0818 128.428 13
  189.1213 305.716 31
  200.0906 127.594 13
  207.1322 130.844 13
//