MassBank Record: MSBNK-Univ_Connecticut-CO000038
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
//
system version 2.2.6-SNAPSHOT