ACCESSION: MSBNK-Univ_Connecticut-CO000094
RECORD_TITLE: Buprenorphine; 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$NAME: Buprenorphine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₉H₄₁NO₄
CH$EXACT_MASS: 467.30356
CH$SMILES: C(O[H])(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C(C([H])([H])6)([H])C(C([H])([H])7)(C(C514)(Oc(c(O[H])2)c1c(C(C(C56C7([H])[H])([H])N(C([H])([H])C4([H])[H])C([H])([H])C(C3([H])[H])(C3([H])[H])[H])([H])[H])c([H])c([H])2)[H])OC([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C29H41NO4/c1-25(2,3)26(4,32)20-15-27-10-11-29(20,33-5)24-28(27)12-13-30(16-17-6-7-17)21(27)14-18-8-9-19(31)23(34-24)22(18)28/h8-9,17,20-21,24,31-32H,6-7,10-16H2,1-5H3
CH$LINK: PUBCHEM CID:2476
CH$LINK: INCHIKEY RMRJXGBAOAMLHD-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 468.31150
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0022900000-e4904440cd79ff15579a
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0557 488.817 49
  83.0875 197.602 20
  84.0827 483.158 48
  101.0984 490.434 49
  187.0781 337.375 34
  199.0783 106.44 11
  211.0791 201.671 20
  223.0796 153.597 15
  225.0934 165.104 16
  237.0948 159.041 16
  239.1081 185.907 19
  241.1004 135.651 14
  243.1058 332.794 33
  251.1093 108.569 11
  253.1016 160.415 16
  265.125 178.874 18
  267.107 228.24 23
  268.1145 157.586 16
  269.1215 111.641 11
  281.1416 124.144 12
  297.1503 109.647 11
  312.1637 134.869 13
  324.1637 184.991 18
  326.1789 192.913 19
  338.1796 279.17 28
  339.1888 104.392 10
  340.1936 161.708 16
  352.197 125.546 13
  368.2207 235.112 23
  370.2072 303.961 30
  396.2242 1654.271 165
  414.2688 1170.035 117
  426.2697 112.449 11
  468.3142 10000 999
//