MassBank Record: CO000333



 Oxytetracycline; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CO000333
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 461.15612 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fc9-0159400000-0bb922db6b74b7abb671 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 86.0603 235.637 24 98.0605 795.545 79 126.0551 534.951 53 152.0378 102.97 10 153.0175 103.998 10 154.0497 2382.638 238 170.0477 155.797 16 172.0598 204.055 20 178.995 124.386 12 180.0642 311.708 31 187.0727 135.123 13 196.0597 168.704 17 198.0767 533.981 53 201.0544 4428.327 442 208.059 760.708 76 213.0552 650.485 65 226.0693 2591.662 259 239.0671 454.712 45 241.0529 139.634 14 257.0466 489.949 49 259.0566 106.967 11 263.0655 232.096 23 265.0782 127.813 13 267.0638 957.167 96 268.0409 159.052 16 270.0499 125.871 13 273.0741 510.851 51 279.0621 375.043 37 283.0586 2519.703 252 285.0729 393.547 39 291.0602 341.234 34 293.0786 142.547 14 295.0568 199.143 20 297.0725 228.726 23 301.0697 210.965 21 307.059 969.732 97 309.0735 434.495 43 312.121 519.246 52 317.0476 157.51 16 319.0578 304.512 30 322.0465 325.928 33 325.0709 348.886 35 335.0548 1594.517 159 337.0699 6818.961 681 350.0404 1121.074 112 352.1132 129.069 13 353.0656 662.479 66 362.0974 237.122 24 363.0519 1191.89 119 364.1152 145.174 15 365.0654 5026.271 502 376.0839 106.453 11 380.1111 556.768 56 381.0605 3800.114 380 390.0968 268.646 27 391.103 146.374 15 393.0931 179.155 18 408.1065 1864.078 186 426.1181 10000 999 444.1276 379.612 38 //