ACCESSION: MSBNK-Univ_Connecticut-CO000333
RECORD_TITLE: Oxytetracycline; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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
//