MassBank Record: CO000334



 Oxytetracycline; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CO000334
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (2008.07.15, 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 //