ACCESSION: MSBNK-Univ_Connecticut-CO000423
RECORD_TITLE: Sufentanil; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 387.21074
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-06ri-1981000000-b5f4aaab095cc6fc533c
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  67.0535 219.35 22
  69.0695 244.634 24
  81.0704 109.187 11
  94.0646 214.39 21
  96.0808 326.748 33
  99.0807 1219.512 122
  108.0813 596.585 60
  109.0904 105.122 11
  110.0971 197.724 20
  111.0265 7521.138 751
  126.0914 899.187 90
  128.1071 186.667 19
  132.0811 1673.171 167
  140.0535 717.073 72
  140.1068 3853.659 385
  150.091 499.756 50
  152.0532 448.618 45
  160.1128 184.553 18
  177.0635 100.163 10
  178.0695 141.545 14
  206.0998 3004.065 300
  224.11 2383.74 238
  229.1319 101.626 10
  238.125 10000 999
  327.152 359.837 36
  355.1844 2638.211 264
//