ACCESSION: MSBNK-Univ_Connecticut-CO000468
RECORD_TITLE: Tetracycline; 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$NAME: Tetracycline
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0w29-1769500000-d66d461509caaafe0806
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  86.0604 489.25 49
  98.0604 2062.068 206
  126.0553 1530.193 153
  154.0496 10000 999
  172.0597 224.341 22
  188.0826 202.655 20
  201.0895 693.027 69
  223.0743 101.196 10
  226.0622 116.882 12
  239.0686 154.964 15
  241.0853 1688.166 169
  243.0714 248.271 25
  251.0698 502.15 50
  255.0674 103.178 10
  257.0789 1000.748 100
  267.0642 1432.23 143
  269.0795 2714.526 271
  278.0573 129.763 13
  279.0658 220.976 22
  283.0626 106.132 11
  291.0641 542.531 54
  293.0785 457.282 46
  296.1266 330.155 33
  297.0749 598.243 60
  306.0541 131.445 13
  309.0762 213.124 21
  314.1364 110.619 11
  319.0605 510.563 51
  321.0751 2499.533 250
  334.0423 272.761 27
  337.0699 4578.426 457
  347.0568 342.307 34
  349.0711 1687.418 169
  355.0814 369.789 37
  364.1178 418.957 42
  365.0657 1609.46 161
  377.0884 203.029 20
  392.113 1903.159 190
  410.1233 9560.666 955
  428.1348 257.244 26
//