MassBank Record: MSBNK-Univ_Connecticut-CO000424
ACCESSION: MSBNK-Univ_Connecticut-CO000424
RECORD_TITLE: Sufentanil; 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$NAME: Sufentanil
CH$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 40 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-1900000000-2fdfd1d5fa6e43fa1604
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
67.0537 593.189 59
69.0698 453.746 45
77.0388 416.471 42
79.055 113.498 11
81.0692 191.207 19
94.0654 435.232 43
95.0506 160.433 16
96.0813 409.659 41
97.0115 167.121 17
99.0811 497.895 50
108.0812 557.833 56
109.0886 123.344 12
110.0967 375.542 38
111.0268 10000 999
126.0917 1403.096 140
132.0812 1401.858 140
140.0525 157.895 16
140.1073 1395.046 139
150.0916 178.824 18
152.0524 189.474 19
160.1128 148.483 15
177.0618 118.576 12
206.0999 544.706 54
224.1102 508.173 51
238.126 571.889 57
//