ACCESSION: MSBNK-Univ_Connecticut-CO000078
RECORD_TITLE: Betaxolol; 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$NAME: Betaxolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-05fr-6900000000-e23f35ab4359c86dd966
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  55.0539 4258.35 425
  56.0497 4655.812 465
  57.0696 194.661 19
  58.0648 743.924 74
  60.0806 140.429 14
  67.0539 511.433 51
  70.0659 100.563 10
  72.0806 10000 999
  74.06 8616.066 861
  77.0392 206.153 21
  79.0545 681.073 68
  81.0704 467.257 47
  84.0817 1068.239 107
  85.0661 195.618 20
  86.0599 331.857 33
  86.0978 117.383 12
  91.0549 2601.461 260
  93.0699 818.987 82
  95.0494 206.632 21
  98.0964 7076.499 707
  100.1125 742.129 74
  103.0549 586.496 59
  104.0622 178.738 18
  105.0706 3051.598 305
  107.0493 446.666 45
  107.0864 284.688 28
  110.0966 747.037 75
  115.0548 394.11 39
  116.0619 179.456 18
  116.1071 8104.873 810
  117.0703 1053.993 105
  119.0497 224.829 22
  119.0858 845.086 84
  120.0567 111.11 11
  121.0654 8461.631 845
  128.0618 604.813 60
  128.1074 157.788 16
  129.0702 819.705 82
  131.0483 227.104 23
  131.0858 1745.481 174
  133.0652 5765.593 576
  133.1034 340.836 34
  135.0807 784.269 78
  137.0601 106.082 11
  141.0705 590.806 59
  142.0778 266.611 27
  143.0862 590.447 59
  144.0582 708.847 71
  145.065 903.029 90
  145.1019 130.372 13
  146.0731 232.85 23
  147.0804 1467.736 147
  148.0758 814.917 81
  149.0594 110.092 11
  151.0757 1260.625 126
  155.085 107.554 11
  157.0657 239.555 24
  157.1017 243.266 24
  158.0747 367.054 37
  159.0806 4124.267 412
  161.0962 2326.11 232
  163.0744 252.364 25
  163.1122 215.252 22
  165.0897 293.188 29
  170.0738 100.91 10
  171.0801 557.285 56
  172.0883 286.484 29
  173.0958 129.055 13
  175.0747 208.189 21
  175.1124 547.707 55
  176.1075 436.25 44
  177.0912 2379.983 238
  183.0827 140.069 14
  184.0903 165.569 17
  185.0964 382.258 38
  187.11 253.083 25
  189.091 455.405 45
  201.1279 140.788 14
  202.1243 113.337 11
  203.1057 207.59 21
  212.1266 430.504 43
  213.1281 123.668 12
  219.1377 122.591 12
  231.1375 203.639 20
  254.1717 107.614 11
  266.1731 126.182 13
  308.2204 775.29 77
//