ACCESSION: MSBNK-Univ_Connecticut-CO000228
RECORD_TITLE: Hydroxybutorphanol; LC-ESI-QTOF; MS2; CE:30 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$NAME: Hydroxybutorphanol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₉NO₃
CH$EXACT_MASS: 343.21474
CH$SMILES: [H]Oc(c([H])5)c([H])c(c(c([H])5)3)C(C([H])([H])4)(C([H])([H])1)C(O[H])(C([H])([H])C([H])([H])C([H])([H])4)C([H])(C([H])([H])3)N(C([H])([H])C([H])(C([H])([H])2)C([H])([H])C([H])(O[H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2
CH$LINK: PUBCHEM CID:3064246
CH$LINK: INCHIKEY NCMXKIHJYUFTRL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80996654

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 344.22268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-004i-0219000000-2554538c21a789792c23
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0495 101.244 10
  96.0825 154.808 15
  98.0978 270.928 27
  140.1077 864.253 86
  145.0668 133.258 13
  157.0651 174.717 17
  160.0768 267.59 27
  173.097 114.649 11
  185.097 453.224 45
  199.1127 468.495 47
  213.1272 112.5 11
  242.1551 485.803 49
  282.1866 624.434 62
  326.2122 10000 999
  344.2229 497.172 50
//