MassBank Record: MSBNK-Univ_Connecticut-CO000384
ACCESSION: MSBNK-Univ_Connecticut-CO000384
RECORD_TITLE: Remifentanil; 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$NAME: Remifentanil
CH$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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 377.20776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03e9-4900000000-79234a6e65fb22f3b487
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0398 391.733 39
57.0338 143.604 14
59.0493 371.897 37
71.0502 102.399 10
81.0342 4499.347 449
83.0505 160.589 16
84.0451 2366.077 236
85.0655 278.418 28
94.0669 236.37 24
113.0603 10000 999
116.0713 3462.406 346
118.0668 193.372 19
130.0679 109.669 11
131.0744 129.469 13
132.0812 323.079 32
136.076 479.986 48
142.0874 188.502 19
146.0972 2583.442 258
154.087 286.495 29
158.0978 477.729 48
168.1018 321.06 32
187.1238 269.628 27
196.0966 118.458 12
202.1233 465.851 47
228.1209 134.339 13
261.1622 100.226 10
//