MassBank Record: MSBNK-Univ_Connecticut-CO000037
ACCESSION: MSBNK-Univ_Connecticut-CO000037
RECORD_TITLE: Alfentanil; LC-ESI-QTOF; MS2; CE:20 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 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 417.26153
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-0395300000-498fafc6962b6fd82e9c
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
99.0632 122.848 12
150.0917 106.695 11
165.1029 418.704 42
170.1044 1062.699 106
197.1295 2673.751 267
236.151 452.497 45
268.177 10000 999
314.1874 1445.802 144
346.2147 130.978 13
385.2368 4263.018 426
417.263 3825.717 382
//
system version 2.2.6-SNAPSHOT