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MassBank Record: CO000425

Sufentanil; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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