ACCESSION: MSBNK-Univ_Connecticut-CO000079
RECORD_TITLE: Betaxolol; 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$NAME: Betaxolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₉NO₃
CH$EXACT_MASS: 307.21474
CH$SMILES: [H]OC([H])(C([H])([H])Oc(c([H])2)c([H])c([H])c(c([H])2)C([H])([H])C([H])([H])OC([H])([H])C([H])(C([H])([H])1)C([H])([H])1)C([H])([H])N([H])C([H])(C([H])([H])[H])C([H])([H])[H]
CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
CH$LINK: PUBCHEM CID:2369
CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2022674

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$FOCUSED_ION: PRECURSOR_M/Z 308.22268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ab9-9800000000-0fec1fdb5cce29edc7de
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  53.0389 149.134 15
  55.0176 306.66 31
  55.0543 9224.201 921
  56.0497 9302.269 929
  57.0336 206.563 21
  57.0695 345.694 35
  58.0651 1494.267 149
  60.0804 135.716 14
  65.0382 195.682 20
  67.0538 1251.037 125
  70.0649 170.822 17
  71.0753 120.493 12
  72.0809 8331.3 832
  74.0601 8714.321 871
  77.039 2505.489 250
  79.0546 3325.201 332
  81.0707 629.422 63
  84.0815 1413.272 141
  86.0603 244.938 24
  91.0549 10000 999
  93.0704 2822.64 282
  95.0495 1001.708 100
  98.0966 2688.461 269
  100.1127 1679.678 168
  103.0551 4698.707 469
  104.0622 1255.672 125
  105.0706 8667.968 866
  107.0499 1020.249 102
  107.0876 225.982 23
  109.0651 177.677 18
  110.0969 192.364 19
  115.055 2461.576 246
  116.0619 1246.646 125
  116.1078 2537.204 253
  117.0704 2181.264 218
  118.0721 215.443 22
  119.0457 284.704 28
  119.0861 1030.739 103
  120.06 373.75 37
  121.0654 8826.543 882
  127.0551 194.364 19
  128.063 2151.744 215
  129.0706 2143.206 214
  130.0774 353.989 35
  131.0461 641.376 64
  131.0853 1789.705 179
  132.0577 274.945 27
  133.0654 5008.539 500
  134.0746 119.005 12
  135.081 419.859 42
  141.0706 1608.685 161
  142.0781 679.434 68
  143.0864 424.494 42
  144.0578 1687.729 169
  145.0649 1310.32 131
  146.0744 267.87 27
  147.0808 854.111 85
  148.0762 923.64 92
  151.0758 724.323 72
  152.0631 127.47 13
  153.0704 246.889 25
  154.0792 153.745 15
  155.0864 182.581 18
  157.0662 597.463 60
  158.0756 387.656 39
  159.0807 1620.883 162
  160.0826 140.62 14
  161.0956 506.953 51
  163.1059 106.514 11
  165.0721 171.749 17
  169.0662 222.469 22
  170.0767 110.612 11
  171.0822 363.015 36
  172.0875 152.11 15
  175.0997 189.998 19
  177.0937 214.491 21
  183.0814 178.483 18
  185.0971 109.222 11
//