ACCESSION: MSBNK-Univ_Connecticut-CO000334
RECORD_TITLE: Oxytetracycline; 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$NAME: Oxytetracycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₄N₂O₉
CH$EXACT_MASS: 460.14818
CH$SMILES: [H]OC(N([H])[H])=C(C(=O)4)C(=O)C(O[H])(C(=O)3)C([H])(C([H])(N(C([H])([H])[H])C([H])([H])[H])4)C([H])(O[H])C([H])(C=13)C(O[H])(C([H])([H])[H])c(c([H])2)c(c(O[H])c([H])c([H])2)C(O[H])1
CH$IUPAC: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,31-33H,23H2,1-3H3/b20-11-/t12-,13-,14+,17+,21-,22+/m1/s1
CH$LINK: PUBCHEM CID:5280972
CH$LINK: INCHIKEY FYDOORKXBWEKQM-GUQPPTOYSA-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$FOCUSED_ION: PRECURSOR_M/Z 461.15612
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0194000000-03eccbe51eb19a34c7f6
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  58.0656 390.288 39
  70.0656 179.259 18
  83.0121 260.494 26
  86.0609 418.107 42
  98.0609 2720.165 272
  109.0297 199.259 20
  123.0069 170.864 17
  125.0267 149.712 15
  126.0562 743.786 74
  128.0714 105.597 11
  129.0714 118.354 12
  135.0046 144.28 14
  137.0223 263.128 26
  145.0657 528.395 53
  151.0011 161.481 16
  152.0705 341.975 34
  153.0195 337.037 34
  154.0503 1749.794 175
  155.0463 170.206 17
  172.061 333.58 33
  173.0582 240.165 24
  174.0698 307.325 31
  175.078 205.021 20
  178.9974 180.658 18
  180.0673 529.465 53
  181.0156 126.337 13
  183.0811 102.469 10
  185.0596 290.617 29
  187.0747 439.506 44
  195.0829 124.444 12
  196.0629 138.93 14
  198.0742 432.099 43
  199.0753 151.687 15
  201.0543 10000 999
  207.0754 113.251 11
  208.0606 785.185 78
  211.073 734.239 73
  212.0459 238.765 24
  213.0544 2375.309 237
  214.0633 156.132 16
  221.0594 106.008 11
  223.0755 274.486 27
  225.0553 158.436 16
  226.0698 610.37 61
  227.0677 271.029 27
  229.0565 222.387 22
  235.0746 315.802 32
  237.0538 279.753 28
  239.0683 1664.198 166
  240.0413 254.733 25
  241.054 335.638 34
  242.0561 368.313 37
  249.0538 152.263 15
  251.0675 390.453 39
  252.0398 204.198 20
  253.0499 300.247 30
  254.0603 324.938 32
  255.0609 351.111 35
  257.0663 906.996 91
  258.0521 658.848 66
  259.061 205.103 20
  261.0523 108.148 11
  263.0714 831.276 83
  265.0523 193.251 19
  265.071 137.531 14
  266.059 262.881 26
  267.0659 1418.93 142
  268.0352 2711.934 271
  269.0788 310.617 31
  270.0518 298.848 30
  271.0586 117.942 12
  273.0743 513.58 51
  279.0641 1270.782 127
  281.0563 495.062 49
  283.0585 8748.971 874
  285.0739 794.403 79
  289.0511 307.243 31
  291.0634 767.407 77
  292.0392 127.737 13
  293.0784 111.77 11
  294.0529 344.28 34
  295.0606 260.741 26
  297.0975 670.206 67
  301.0717 641.152 64
  306.0548 102.716 10
  307.0585 1434.568 143
  308.0805 117.366 12
  309.0719 439.424 44
  312.1212 587.407 59
  317.0412 270.123 27
  319.061 582.058 58
  320.0275 238.519 24
  321.0721 127.901 13
  322.0462 1425.514 142
  325.0751 194.65 19
  335.0538 1263.374 126
  337.0705 2806.584 280
  346.062 121.646 12
  347.079 218.189 22
  350.0423 6420.576 641
  353.0696 129.053 13
  362.102 139.918 14
  363.049 559.753 56
  365.065 2879.835 288
  375.0696 190.7 19
  376.083 260.988 26
  380.1227 102.963 10
  381.0598 383.951 38
  426.1144 223.21 22
//