ACCESSION: MSBNK-Univ_Connecticut-CO000384
RECORD_TITLE: Remifentanil; 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$NAME: Remifentanil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-03e9-4900000000-79234a6e65fb22f3b487
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  53.0398 391.733 39
  57.0338 143.604 14
  59.0493 371.897 37
  71.0502 102.399 10
  81.0342 4499.347 449
  83.0505 160.589 16
  84.0451 2366.077 236
  85.0655 278.418 28
  94.0669 236.37 24
  113.0603 10000 999
  116.0713 3462.406 346
  118.0668 193.372 19
  130.0679 109.669 11
  131.0744 129.469 13
  132.0812 323.079 32
  136.076 479.986 48
  142.0874 188.502 19
  146.0972 2583.442 258
  154.087 286.495 29
  158.0978 477.729 48
  168.1018 321.06 32
  187.1238 269.628 27
  196.0966 118.458 12
  202.1233 465.851 47
  228.1209 134.339 13
  261.1622 100.226 10
//