ACCESSION: MSBNK-Univ_Connecticut-CO000230
RECORD_TITLE: Hydroxybutorphanol; 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$NAME: Hydroxybutorphanol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-1900000000-d9fdda4a8b6f0e1909ec
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  55.0546 223.207 22
  56.0499 584.787 58
  57.0692 165.746 17
  58.065 132.267 13
  65.0378 241.037 24
  67.054 1945.736 194
  69.0701 136.095 14
  70.0649 333.866 33
  77.0413 144.138 14
  79.0555 280.087 28
  80.0502 106.153 11
  81.0699 223.304 22
  82.0657 209.448 21
  83.0509 347.674 35
  84.0803 115.601 12
  91.0553 335.707 34
  94.066 369.477 37
  95.0842 106.25 11
  96.0808 940.891 94
  98.0962 775.194 77
  103.0547 225.921 23
  105.0698 372.578 37
  107.0503 1549.419 155
  115.0541 365.552 37
  117.0694 865.31 86
  121.0642 635.659 64
  127.0549 266.909 27
  128.0628 627.907 63
  129.0703 985.465 98
  131.0493 4615.795 461
  132.0574 795.058 79
  133.0656 1142.926 114
  134.0946 133.527 13
  136.1111 122.578 12
  140.1075 115.988 12
  141.069 416.521 42
  142.0767 252.326 25
  143.0859 388.275 39
  144.0574 1065.891 106
  145.0648 4240.795 424
  146.0641 162.984 16
  147.0784 293.362 29
  152.063 340.068 34
  153.0682 380.136 38
  154.0791 180.862 18
  155.0862 325.63 33
  156.0894 100.145 10
  157.0656 10000 999
  157.1139 203.973 20
  158.0737 540.698 54
  159.0812 817.829 82
  160.0757 1819.283 182
  165.0707 770.349 77
  166.0785 251.696 25
  167.0867 381.008 38
  169.0706 290.116 29
  169.1035 126.986 13
  170.074 519.864 52
  171.0818 2188.953 219
  172.0804 206.928 21
  173.0939 633.721 63
  174.0922 175.388 18
  178.0821 104.893 10
  179.086 360.61 36
  181.0677 568.314 57
  182.0722 304.167 30
  183.0808 1093.023 109
  184.0869 817.829 82
  185.0958 2806.686 280
  186.0936 383.672 38
  187.1093 149.419 15
  195.0828 260.271 26
  196.088 284.302 28
  197.0962 1102.229 110
  198.0989 441.424 44
  199.1104 947.674 95
  200.1048 229.797 23
  211.1099 106.347 11
  212.1074 297.868 30
  213.1231 264.39 26
  225.1217 102.616 10
  226.1231 129.748 13
  240.138 130.911 13
  242.1551 233.721 23
  282.1854 323.789 32
  326.2084 133.963 13
//