MassBank Record: CO000394



 Rolitetracycline; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: CO000394
RECORD_TITLE: Rolitetracycline; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (2008.07.15, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 528.23471 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-9100000000-43bf0bcb3b87b6e3ceeb PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 84.0809 10000 999 98.0604 266.606 27 126.0548 163.858 16 154.05 1004.884 100 241.0851 236.813 24 267.0638 162.576 16 269.0793 296.032 30 321.076 185.897 19 337.0696 355.8 36 349.0715 152.869 15 410.1251 210.806 21 //