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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)

ACCESSION: 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
//

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