MassBank Record: MSBNK-Univ_Connecticut-CO000039
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
//