ACCESSION: MSBNK-Univ_Connecticut-CO000229
RECORD_TITLE: Hydroxybutorphanol; 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$NAME: Hydroxybutorphanol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-054t-2911000000-c3e5b9930094ec078245
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  55.0541 285.083 28
  56.0504 1441.627 144
  57.0711 268.16 27
  58.0658 498.054 50
  65.0371 138.856 14
  67.0536 3102.005 310
  69.0698 251.12 25
  70.0651 797.17 80
  72.0814 147.052 15
  79.0538 179.186 18
  81.0704 394.458 39
  82.0651 381.899 38
  83.0496 957.547 96
  84.0816 162.323 16
  91.0559 145.047 14
  94.0669 526.592 53
  95.0865 160.318 16
  96.0819 3141.509 314
  98.0971 3259.434 326
  107.05 1301.297 130
  108.0802 103.892 10
  114.0941 276.887 28
  117.071 264.682 26
  121.0664 649.175 65
  127.0543 102.241 10
  128.0605 113.325 11
  128.1082 130.66 13
  129.0728 338.09 34
  131.0491 2708.726 271
  132.0571 394.34 39
  133.0662 1008.844 101
  134.0983 195.696 20
  136.1136 310.554 31
  140.1074 3367.925 336
  141.0697 171.816 17
  143.0858 253.243 25
  144.0582 486.262 49
  145.0658 4858.491 485
  146.0676 144.163 14
  147.0804 335.083 33
  153.0682 127.653 13
  154.1253 202.064 20
  155.0885 276.887 28
  157.0662 9027.123 902
  157.1134 250.354 25
  158.0747 264.328 26
  159.0814 1173.939 117
  160.0772 5568.396 556
  161.0881 206.073 21
  162.0941 156.899 16
  165.0705 447.995 45
  167.0864 382.134 38
  169.0834 202.005 20
  170.0736 284.316 28
  171.0835 2916.274 291
  172.0847 200.884 20
  173.096 2064.858 206
  174.0917 406.722 41
  175.1146 148.762 15
  179.0855 278.184 28
  181.0866 154.304 15
  182.0737 241.745 24
  183.0817 1603.184 160
  184.0883 663.915 66
  185.0979 8602.594 859
  186.0939 337.913 34
  187.1111 571.934 57
  195.0833 183.55 18
  196.0913 365.979 37
  197.0977 2633.255 263
  198.1016 456.545 46
  199.1134 5837.264 583
  200.1084 454.717 45
  201.129 146.285 15
  202.1246 250.177 25
  207.1192 126.71 13
  210.1061 138.149 14
  211.1122 273.939 27
  212.1154 217.689 22
  213.1278 1526.533 153
  214.1231 263.797 26
  225.1288 950.472 95
  226.1247 180.896 18
  240.1449 243.75 24
  241.1417 144.104 14
  242.1551 2917.453 291
  244.1452 279.422 28
  254.1549 129.599 13
  282.1861 4712.264 471
  308.2015 210.672 21
  326.2133 10000 999
//