MassBank Record: MSBNK-Univ_Connecticut-CO000385
ACCESSION: MSBNK-Univ_Connecticut-CO000385
RECORD_TITLE: Remifentanil; 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$NAME: Remifentanil
CH$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 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 377.20776
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-01q9-9700000000-5ce11ade40e1a80e4958
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
53.0397 1966.551 196
55.0544 284.72 28
57.034 368.477 37
59.0494 1987.958 199
67.0531 111.212 11
71.0495 435.108 43
77.0394 181.884 18
81.0342 10000 999
82.0287 120.953 12
83.0498 389.617 39
84.045 4781.911 478
85.0659 908.483 91
87.0445 283.382 28
94.0658 743.645 74
96.0817 259.112 26
100.0759 101.124 10
104.0509 106.262 11
106.0656 208.001 21
110.0603 123.976 12
113.06 8338.239 833
114.0563 100.375 10
116.0714 1857.372 186
117.0584 274.284 27
118.066 910.891 91
122.0595 109.286 11
126.0909 121.193 12
130.0658 454.375 45
131.074 832.754 83
132.0814 550.442 55
136.076 325.93 33
142.0852 120.257 12
143.0751 193.497 19
144.0812 107.814 11
146.097 2176.345 217
154.087 292.481 29
156.0974 115.226 12
158.097 590.581 59
168.1019 151.565 15
187.1218 135.938 14
202.1242 259.861 26
//