ACCESSION: MSBNK-Univ_Connecticut-CO000039
RECORD_TITLE: Alfentanil; 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$NAME: Alfentanil
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-015a-2900000000-16b845b2c742175e38cd
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  67.0539 404.289 40
  69.0698 283.664 28
  70.0287 262.062 26
  79.0552 435.509 44
  80.0495 106.969 11
  81.0692 289.026 29
  87.0553 326.08 33
  94.0655 770.892 77
  95.0737 362.819 36
  96.081 240.776 24
  97.0507 243.299 24
  99.0566 4020.814 402
  99.0906 183.538 18
  107.0737 161.306 16
  108.0824 280.826 28
  109.0872 475.087 47
  120.0812 174.866 17
  122.0958 625.039 62
  132.0811 2805.109 280
  137.0734 334.279 33
  137.1084 138.505 14
  140.1071 209.24 21
  141.0775 128.414 13
  150.0876 389.467 39
  160.1107 182.435 18
  163.0857 181.646 18
  165.1026 10000 999
  170.1043 888.836 89
  183.1131 3014.822 301
  197.1284 4310.943 431
  254.1592 125.355 13
  286.1542 241.091 24
  314.187 1007.569 101
//