MassBank Record: MSBNK-Univ_Connecticut-CO000382
ACCESSION: MSBNK-Univ_Connecticut-CO000382
RECORD_TITLE: Remifentanil; 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$NAME: Remifentanil
CH$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 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 377.20776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-02di-0397000000-c610a2d0adc44d55166b
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
113.0599 2255.935 225
116.0703 2012.611 201
136.076 271.142 27
146.0967 971.81 97
158.0966 1577.151 158
158.9639 232.418 23
196.0974 248.813 25
202.1226 1803.412 180
228.1223 9228.487 922
261.1585 4285.608 428
274.1422 103.412 10
285.1585 5363.501 536
303.1697 488.427 49
317.185 10000 999
321.1813 569.659 57
345.1801 2399.11 240
377.2064 3192.136 319
//