ACCESSION: MSBNK-Univ_Connecticut-CO000469
RECORD_TITLE: Tetracycline; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014m-1192000000-7c74755adec381e6ecc5
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
  58.0654 390.667 39
  68.0491 120.739 12
  70.0649 467.989 47
  84.0447 263.841 26
  86.0606 1386.384 138
  98.0603 9733.995 972
  123.0058 114.112 11
  124.0404 174.977 17
  126.0547 2663.21 266
  139.027 251.488 25
  152.0323 184.626 18
  154.0499 6036.97 603
  157.0412 126.06 13
  159.0521 124.887 12
  159.0832 108.025 11
  166.0451 100.361 10
  168.0388 133.093 13
  172.0625 159.919 16
  173.0941 489.179 49
  179.0837 105.5 11
  183.0807 107.394 11
  185.0954 142.02 14
  187.0753 505.861 51
  188.0827 645.176 64
  189.0861 164.337 16
  194.0459 229.035 23
  195.0813 732.191 73
  196.0556 141.163 14
  197.0762 147.43 15
  198.0667 127.818 13
  199.0719 175.654 18
  201.0375 187.511 19
  201.0887 1270.063 127
  207.0794 140.667 14
  211.0748 790.352 79
  213.0898 999.098 100
  215.0695 237.647 24
  219.0779 114.608 11
  223.0747 1873.309 187
  224.0481 196.619 20
  225.0831 608.206 61
  226.062 2614.968 261
  227.0692 357.665 36
  233.066 151.217 15
  235.0758 683.95 68
  236.047 400.541 40
  237.0707 363.03 36
  238.0614 252.525 25
  239.0695 1648.332 165
  240.0719 228.765 23
  241.0847 10000 999
  242.0568 1638.413 164
  243.0638 785.392 78
  247.0727 338.188 34
  249.0631 205.275 21
  250.0636 222.362 22
  251.0688 2726.781 272
  252.0407 2441.389 244
  253.0789 603.697 60
  254.0563 1646.528 164
  255.0672 194.364 19
  257.0784 1883.228 188
  262.0656 101.488 10
  263.0699 1206.943 121
  265.0798 453.562 45
  267.0634 8467.087 846
  269.0792 9878.269 987
  273.0533 153.111 15
  275.0683 395.311 39
  276.0424 317.133 32
  277.0736 216.05 22
  278.0562 1891.344 189
  279.065 733.093 73
  281.0924 797.115 80
  282.0531 275.473 28
  283.0623 187.737 19
  285.0728 627.142 63
  291.063 2533.363 253
  293.0781 1190.712 119
  294.0527 370.604 37
  295.0602 252.029 25
  296.1271 862.94 86
  297.0714 513.977 51
  303.0645 358.206 36
  304.0363 300.496 30
  305.0614 140.757 14
  306.0503 1211.903 121
  307.0856 112.624 11
  308.0751 197.205 20
  309.078 481.515 48
  319.0601 1188.007 119
  321.0744 2620.379 262
  322.0455 623.535 62
  331.071 113.165 11
  332.0355 120.604 12
  334.0472 3626.24 362
  336.1182 150.812 15
  337.0702 2793.508 279
  347.0546 375.879 38
  349.0699 2034.265 203
  350.0425 133.499 13
  355.0835 189.089 19
  364.1177 170.965 17
  365.0671 277.863 28
  377.0857 316.727 32
  392.1131 425.383 42
  410.1245 416.411 42
//