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MassBank Record: CO000424

Sufentanil; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

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

ACCESSION: 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
//

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