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MassBank Record: CO000040

Alfentanil; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

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

ACCESSION: CO000040
RECORD_TITLE: Alfentanil; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-015a-7900000000-e9bd243460dd40507619
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  56.0503 551.483 55
  67.0538 2024.433 202
  68.0493 139.791 14
  69.0694 1030.017 103
  70.029 1595.462 159
  71.0549 272.88 27
  77.0388 781.85 78
  79.0549 1628.97 163
  80.0503 511.693 51
  81.0679 1182.548 118
  82.0643 389.878 39
  83.0534 229.703 23
  85.0418 204.328 20
  87.0555 827.225 83
  91.0541 179.232 18
  93.0663 371.03 37
  94.0656 3647.469 364
  95.0426 133.857 13
  95.0727 1426.876 143
  96.0812 981.501 98
  97.0485 547.993 55
  97.0702 180.279 18
  99.0562 6924.956 692
  99.0918 130.471 13
  104.0511 278.29 28
  105.0701 210.506 21
  106.0672 284.188 28
  107.0741 734.38 73
  108.0814 1197.208 120
  109.0874 2338.569 234
  110.097 298.883 30
  111.057 168.621 17
  112.075 221.745 22
  112.1131 115.218 12
  117.0575 168.482 17
  118.0641 111.658 11
  120.0804 473.647 47
  122.0954 1645.026 164
  125.0712 255.637 26
  126.0909 101.291 10
  132.0815 5308.901 530
  136.068 176.405 18
  137.0735 690.75 69
  137.1087 201.85 20
  138.0855 107.644 11
  140.1068 625.48 62
  141.0758 114.415 11
  149.0718 224.154 22
  150.0816 717.277 72
  154.1219 109.319 11
  160.1114 289.319 29
  163.087 525.305 52
  165.1028 10000 999
  170.1054 194.171 19
  183.1132 2688.307 269
  197.1284 1195.462 119
//

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