ACCESSION: MSBNK-Univ_Connecticut-CO000038
RECORD_TITLE: Alfentanil; 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$NAME: Alfentanil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₃₂N₆O₃
CH$EXACT_MASS: 416.25359
CH$SMILES: [H]C([H])([H])OC([H])([H])C(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])3)c([H])c([H])c([H])c([H])3)(C([H])([H])1)C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])N(N=2)C(=O)N(N2)C([H])([H])C([H])([H])[H])C([H])([H])1
CH$IUPAC: InChI=1S/C21H32N6O3/c1-4-19(28)27(18-9-7-6-8-10-18)21(17-30-3)11-13-24(14-12-21)15-16-26-20(29)25(5-2)22-23-26/h6-10H,4-5,11-17H2,1-3H3
CH$LINK: PUBCHEM CID:51263
CH$LINK: INCHIKEY IDBPHNDTYPBSNI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9022570

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$FOCUSED_ION: PRECURSOR_M/Z 417.26153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00kb-0912000000-43c2343a5fa4997ca93a
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  94.0654 185.122 18
  99.0555 1625.655 162
  99.0815 348.371 35
  122.0972 118.022 12
  132.0809 1059.011 106
  141.0774 126.908 13
  150.0909 360.902 36
  154.1209 104.545 10
  165.1023 5039.872 503
  170.1038 2860.56 286
  183.1126 1009.342 101
  197.1281 10000 999
  236.1507 534.29 53
  254.1595 495.899 50
  268.1766 1719.07 172
  286.1535 245.842 25
  314.1856 5756.437 575
  385.2346 843.244 84
//