ACCESSION: MSBNK-Univ_Connecticut-CO000382
RECORD_TITLE: Remifentanil; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-02di-0397000000-c610a2d0adc44d55166b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  113.0599 2255.935 225
  116.0703 2012.611 201
  136.076 271.142 27
  146.0967 971.81 97
  158.0966 1577.151 158
  158.9639 232.418 23
  196.0974 248.813 25
  202.1226 1803.412 180
  228.1223 9228.487 922
  261.1585 4285.608 428
  274.1422 103.412 10
  285.1585 5363.501 536
  303.1697 488.427 49
  317.185 10000 999
  321.1813 569.659 57
  345.1801 2399.11 240
  377.2064 3192.136 319
//