MassBank Record: MSBNK-Univ_Connecticut-CO000422
ACCESSION: MSBNK-Univ_Connecticut-CO000422
RECORD_TITLE: Sufentanil; LC-ESI-QTOF; MS2; CE:20 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$NAME: Sufentanil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C22H30N2O2S
CH$EXACT_MASS: 386.20280
CH$SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])c(s2)c([H])c([H])c([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C22H30N2O2S/c1-3-21(25)24(19-8-5-4-6-9-19)22(18-26-2)12-15-23(16-13-22)14-11-20-10-7-17-27-20/h4-10,17H,3,11-16,18H2,1-2H3
CH$LINK: PUBCHEM
CID:41693
CH$LINK: INCHIKEY
GGCSSNBKKAUURC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6023604
AC$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 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 387.21074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0096000000-73641c83c08b872641cd
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
111.0272 253.503 25
140.1078 352.437 35
206.1006 281.531 28
224.1114 128.509 13
238.1258 10000 999
355.1854 3764.903 376
387.2116 3262.916 326
//