MassBank Record: MSBNK-Univ_Connecticut-CO000383
ACCESSION: MSBNK-Univ_Connecticut-CO000383
RECORD_TITLE: Remifentanil; 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$NAME: Remifentanil
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H28N2O5
CH$EXACT_MASS: 376.19982
CH$SMILES: [H]C([H])([H])OC(=O)C([H])([H])C([H])([H])N(C([H])([H])1)C([H])([H])C([H])([H])C(C(=O)OC([H])([H])[H])(N(C(=O)C([H])([H])C([H])([H])[H])c(c([H])2)c([H])c([H])c([H])c([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C20H28N2O5/c1-4-17(23)22(16-8-6-5-7-9-16)20(19(25)27-3)11-14-21(15-12-20)13-10-18(24)26-2/h5-9H,4,10-15H2,1-3H3
CH$LINK: PUBCHEM
CID:60815
CH$LINK: INCHIKEY
ZTVQQQVZCWLTDF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00157826
AC$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 377.20776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0930000000-436dbd271b442dcde5bf
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
81.0343 962.38 96
84.0457 611.636 61
113.0609 10000 999
116.0718 4032.371 403
132.0817 151.269 15
136.077 895.888 89
142.0868 176.115 18
146.0981 3431.321 343
154.0873 234.033 23
158.0985 600.087 60
168.1034 244.882 24
187.1263 180.315 18
196.0975 327.384 33
198.115 105.249 11
202.1244 773.403 77
228.1248 2718.285 272
243.1518 146.282 15
247.1456 134.821 13
261.1617 2403.325 240
285.162 845.844 84
303.1724 121.872 12
317.1904 132.108 13
//