MassBank Record: CO000335



 Oxytetracycline; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CO000335
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 //