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MassBank Record: CO000385

Remifentanil; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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