ACCESSION: MSBNK-Univ_Connecticut-CO000335
RECORD_TITLE: Oxytetracycline; 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$NAME: Oxytetracycline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 461.15612
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0uxr-0291000000-865cdff3fa07471d9f70
PK$NUM_PEAK: 124
PK$PEAK: m/z int. rel.int.
  55.018 126.952 13
  58.0652 534.387 53
  68.0488 123.327 12
  70.0653 377.138 38
  83.0135 418.309 42
  84.0445 188.476 19
  86.0602 346.654 35
  97.0346 106.32 11
  98.0603 3003.717 300
  107.0129 134.48 13
  109.0288 247.026 25
  117.0716 270.725 27
  123.0101 306.97 31
  124.0767 146.468 15
  125.0199 148.699 15
  126.0546 459.48 46
  127.0547 704.182 70
  128.0668 246.84 25
  129.0717 612.361 61
  137.0241 316.078 32
  145.0651 2948.885 295
  150.9999 173.234 17
  152.0666 351.208 35
  153.0186 508.271 51
  154.0508 471.654 47
  155.0491 737.454 74
  157.0667 439.405 44
  159.0806 261.431 26
  165.07 211.245 21
  169.0647 121.097 12
  171.0742 166.729 17
  172.061 249.071 25
  173.058 373.792 37
  174.0643 259.201 26
  175.0776 158.643 16
  178.0636 118.309 12
  179.0851 160.688 16
  180.0651 209.294 21
  181.0644 155.855 16
  183.0803 325.929 33
  184.0533 505.855 51
  185.0601 734.944 73
  186.0594 169.796 17
  187.0751 655.204 65
  189.0679 122.305 12
  193.0724 141.264 14
  195.0791 369.238 37
  196.0543 158.829 16
  197.0589 186.245 19
  198.0718 149.814 15
  199.0739 372.212 37
  200.0479 142.565 14
  201.0545 10000 999
  205.0618 110.967 11
  207.0814 224.907 22
  208.0591 192.286 19
  209.0572 233.364 23
  210.0662 125.651 13
  211.0738 1817.844 182
  212.047 2176.58 217
  213.0548 2868.03 287
  219.0679 105.483 11
  221.0617 247.955 25
  223.0739 525.743 53
  224.0495 215.149 21
  225.0516 205.39 21
  226.0612 209.851 21
  227.0707 462.825 46
  229.0576 179.554 18
  233.0552 145.725 15
  235.0768 716.543 72
  236.0496 204.647 20
  237.0543 592.472 59
  238.0602 115.799 12
  239.0712 1476.766 148
  240.041 2050.186 205
  241.043 218.494 22
  242.0559 1150.558 115
  247.0735 130.483 13
  249.0537 171.933 17
  250.0608 192.844 19
  251.0687 887.361 89
  252.042 502.138 50
  253.054 404.833 40
  254.0569 1745.353 174
  255.0621 420.818 42
  257.0695 482.342 48
  258.051 1205.39 120
  259.0587 129.554 13
  261.0517 215.149 21
  263.0687 620.446 62
  264.0431 235.688 24
  265.0557 357.342 36
  266.0562 543.773 54
  267.0628 736.896 74
  268.0348 8037.175 803
  269.0657 171.654 17
  270.0484 657.9 66
  273.0656 145.26 15
  278.0663 115.428 12
  279.0643 915.985 92
  281.0656 213.29 21
  283.0588 4626.394 462
  285.0732 197.026 20
  289.0481 222.955 22
  291.066 331.134 33
  292.0358 271.468 27
  294.049 920.818 92
  295.0613 111.71 11
  297.0974 421.004 42
  301.0703 415.985 42
  307.0583 478.903 48
  309.0777 100.465 10
  317.0447 121.654 12
  319.0636 251.301 25
  320.0277 136.245 14
  321.0468 141.543 14
  322.045 1675.651 167
  335.0573 334.201 33
  337.062 256.97 26
  347.0833 136.524 14
  350.0411 4173.792 417
  365.0692 245.26 25
  376.0832 177.602 18
//