MassBank Record: MSBNK-Univ_Connecticut-CO000425
ACCESSION: MSBNK-Univ_Connecticut-CO000425
RECORD_TITLE: Sufentanil; LC-ESI-QTOF; MS2; CE:50 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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 387.21074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-4900000000-bd92c052347dc0822a01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
67.0536 1461.424 146
69.0695 419.436 42
77.0389 1369.436 137
78.0467 243.62 24
79.0541 190.727 19
81.0681 231.528 23
82.0652 119.436 12
94.0655 679.97 68
95.0499 490.504 49
96.0816 598.442 60
97.0112 166.469 17
99.0807 168.398 17
104.0501 132.27 13
108.0812 476.335 48
109.089 114.837 11
110.0968 300.223 30
111.0268 10000 999
126.0916 801.187 80
132.0809 1002.967 100
140.107 339.392 34
//