MassBank Record: MSBNK-Univ_Connecticut-CO000286
ACCESSION: MSBNK-Univ_Connecticut-CO000286
RECORD_TITLE: Naltrexone; 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$NAME: Naltrexone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H23NO4
CH$EXACT_MASS: 341.16271
CH$SMILES: [H]Oc(c([H])6)c(O5)c(c(c([H])6)3)C(C([H])([H])1)(C([H])54)C(O[H])(C([H])([H])C([H])([H])C(=O)4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
CH$LINK: PUBCHEM
CID:4428
CH$LINK: INCHIKEY
DQCKKXVULJGBQN-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$FOCUSED_ION: PRECURSOR_M/Z 342.17065
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0006-0009000000-fb4d06073e3fa8d82d91
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
324.1594 208.132 21
342.1693 10000 999
//
