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MassBank Record: CO000383

Remifentanil; LC-ESI-QTOF; MS2; CE:30 eV; [M+H]+

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

ACCESSION: CO000383
RECORD_TITLE: Remifentanil; 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$NAME: Remifentanil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H28N2O5
CH$EXACT_MASS: 376.19982
CH$SMILES: [H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
CH$LINK: PUBCHEM CID:60815
CH$LINK: INCHIKEY ZTVQQQVZCWLTDF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00157826

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$FOCUSED_ION: PRECURSOR_M/Z 377.20776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0930000000-436dbd271b442dcde5bf
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  81.0343 962.38 96
  84.0457 611.636 61
  113.0609 10000 999
  116.0718 4032.371 403
  132.0817 151.269 15
  136.077 895.888 89
  142.0868 176.115 18
  146.0981 3431.321 343
  154.0873 234.033 23
  158.0985 600.087 60
  168.1034 244.882 24
  187.1263 180.315 18
  196.0975 327.384 33
  198.115 105.249 11
  202.1244 773.403 77
  228.1248 2718.285 272
  243.1518 146.282 15
  247.1456 134.821 13
  261.1617 2403.325 240
  285.162 845.844 84
  303.1724 121.872 12
  317.1904 132.108 13
//

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