MassBank Record: MSBNK-Univ_Connecticut-CO000394
ACCESSION: MSBNK-Univ_Connecticut-CO000394
RECORD_TITLE: Rolitetracycline; 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$NAME: Rolitetracycline
CH$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
//