ACCESSION: MSBNK-Univ_Connecticut-CO000470
RECORD_TITLE: Tetracycline; 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$NAME: Tetracycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₄N₂O₈
CH$EXACT_MASS: 444.15327
CH$SMILES: [H][C@@]12C[C@@]3([H])C(=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C)C(=O)C1=C(C=CC=C1O)[C@@]3(C)O
CH$IUPAC: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
CH$LINK: INCHIKEY OFVLGDICTFRJMM-WESIUVDSSA-N
CH$LINK: COMPTOX DTXSID7023645

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$FOCUSED_ION: PRECURSOR_M/Z 445.16121
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fvm-1190000000-de278cdb3ad546712825
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  58.0654 329.122 33
  68.0476 221.199 22
  68.9962 177.816 18
  70.0648 1082.227 108
  71.0362 153.619 15
  84.046 276.874 28
  86.0598 1021.413 102
  98.0602 8188.437 818
  123.0083 184.197 18
  124.0408 114.904 11
  126.0551 698.501 70
  131.0496 265.61 27
  139.025 225.31 23
  141.0691 122.27 12
  145.0643 236.874 24
  147.0453 162.998 16
  152.0534 156.916 16
  153.0657 117.173 12
  154.0494 815.418 81
  155.0871 129.979 13
  157.063 207.709 21
  158.0728 123.212 12
  159.0462 328.994 33
  160.0561 134.261 13
  165.0694 270.064 27
  166.0541 216.617 22
  167.0855 478.801 48
  168.0558 388.394 39
  169.0659 210.578 21
  171.0813 129.422 13
  173.0551 112.505 11
  173.0955 435.118 43
  174.068 170.878 17
  177.0718 256.317 26
  178.0755 127.452 13
  179.086 324.026 32
  180.0555 207.452 21
  181.0661 179.657 18
  182.0751 112.291 11
  183.0817 310.835 31
  185.0946 306.21 31
  186.0666 173.833 17
  187.0748 692.934 69
  188.0834 278.458 28
  189.0764 154.946 15
  191.0839 109.679 11
  193.0635 141.028 14
  194.0655 210.664 21
  195.0808 2185.011 218
  196.052 993.148 99
  197.0591 400.6 40
  198.0676 602.998 60
  199.0745 274.647 27
  201.0699 664.24 66
  204.0556 125.31 13
  205.0664 377.473 38
  207.0789 598.287 60
  208.0522 259.143 26
  209.0661 175.803 18
  210.0674 322.355 32
  211.0746 1624.411 162
  212.0547 191.006 19
  213.0896 1240.257 124
  215.0729 146.21 15
  217.0616 178.672 18
  219.0767 358.544 36
  220.0531 281.884 28
  221.0602 311.563 31
  222.067 183.94 18
  223.0747 2785.439 278
  224.0457 1304.497 130
  225.0703 643.255 64
  226.0618 10000 999
  227.0703 352.291 35
  233.0584 304.111 30
  234.065 160.086 16
  235.0742 1460.814 146
  236.0461 770.878 77
  237.0618 334.176 33
  238.062 946.895 95
  239.0698 1674.09 167
  240.0778 247.152 25
  241.0851 5494.647 549
  242.0568 2849.251 285
  243.0626 416.874 42
  245.0537 125.353 13
  247.0735 516.06 52
  248.0471 303.169 30
  249.0648 281.627 28
  250.0604 602.57 60
  251.0691 1915.203 191
  252.0411 7293.362 729
  253.0853 417.645 42
  254.056 3516.06 351
  255.0627 145.011 14
  257.0797 439.4 44
  263.0697 1262.955 126
  264.0456 191.863 19
  265.0477 110.535 11
  265.0658 208.994 21
  266.0583 245.867 25
  267.0631 4073.233 407
  269.08 3100.642 310
  270.0492 233.019 23
  273.0532 202.655 20
  275.0685 323.64 32
  276.0411 735.76 74
  278.0551 2725.054 272
  279.0648 309.293 31
  281.1013 525.054 52
  282.0494 150.749 15
  285.076 261.884 26
  291.0632 682.227 68
  293.0775 488.223 49
  294.052 337.559 34
  296.1242 116.831 12
  303.0646 173.362 17
  304.0369 297.987 30
  306.053 1160.171 116
  319.0619 233.576 23
  321.0741 310.749 31
  322.0468 380.557 38
  334.0462 2220.128 222
  337.076 156.231 16
  349.0767 187.794 19
//