ACCESSION: MSBNK-Univ_Connecticut-CO000401
RECORD_TITLE: Spectinomycin; LC-ESI-QTOF; MS2; CE:10 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$NAME: Spectinomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₄N₂O₇
CH$EXACT_MASS: 332.15835
CH$SMILES: [H]C([H])([H])N([H])C([H])(C([H])(O[H])1)C([H])(O[H])C([H])(O2)C([H])(OC(O[H])(C(=O)3)C([H])(OC([H])(C([H])([H])[H])C([H])([H])3)2)C([H])(N([H])C([H])([H])[H])1
CH$IUPAC: InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3
CH$LINK: PUBCHEM CID:2021
CH$LINK: INCHIKEY UNFWWIHTNXNPBV-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 333.16629
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0009000000-1978a9673ca7f1e74614
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
333.1614 10000 999
//