MassBank Record: MSBNK-Univ_Connecticut-CO000040
ACCESSION: MSBNK-Univ_Connecticut-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
//
system version 2.2.6-SNAPSHOT