ACCESSION: MSBNK-Univ_Connecticut-CO000395
RECORD_TITLE: Rolitetracycline; 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$NAME: Rolitetracycline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₇H₃₃N₃O₈
CH$EXACT_MASS: 527.22677
CH$SMILES: [H]C([H])(N(C5([H])[H])C(C(C([H])([H])5)([H])[H])([H])[H])N(C(O[H])=C(C(=O)1)C(C(C(=O)4)(C(C(C(C4=3)(C(C([H])([H])[H])(O[H])c(c(C(O[H])3)2)c(c(c(c(O[H])2)[H])[H])[H])[H])([H])[H])(C(N(C([H])([H])[H])C([H])([H])[H])1[H])[H])O[H])=O)[H]
CH$IUPAC: InChI=1S/C27H33N3O8/c1-26(37)13-7-6-8-16(31)17(13)21(32)18-14(26)11-15-20(29(2)3)22(33)19(24(35)27(15,38)23(18)34)25(36)28-12-30-9-4-5-10-30/h6-8,14-15,20,28,31-32,36-38H,4-5,9-12H2,1-3H3/b25-19-/t14?,15?,20-,26+,27-/m0/s1
CH$LINK: PUBCHEM CID:6420073
CH$LINK: INCHIKEY YHDPWEWZPGTMMU-XZQQPYTISA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 528.23471
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9010000000-e57e2e5615fb117d3fd6
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  84.0809 10000 999
  98.0605 449.073 45
  126.0547 119.168 12
  154.0498 298.82 30
  226.0629 127.431 13
  241.0847 385.441 39
  251.0701 105.509 11
  267.0637 292.13 29
  269.0796 350.422 35
  334.0461 139.91 14
//