ACCESSION: MSBNK-Univ_Connecticut-CO000080
RECORD_TITLE: Betaxolol; 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$NAME: Betaxolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a6u-9600000000-35b64bf771f1c210f29d
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  53.0391 275.886 28
  55.0174 205.259 21
  55.0541 7142.522 714
  56.0495 6116.459 611
  57.0336 199.718 20
  57.0692 149.988 15
  58.0646 1578.54 158
  65.038 482.273 48
  67.0533 815.215 81
  70.0655 107.138 11
  72.0809 2984.269 298
  74.0603 3583.001 358
  77.039 5642.17 564
  78.0474 274.712 27
  79.0548 4064.334 406
  81.0702 250.998 25
  84.0812 853.017 85
  91.055 10000 999
  93.0703 1621.742 162
  95.0497 2006.34 200
  98.0971 447.992 45
  100.1127 657.431 66
  102.047 220.639 22
  103.0547 6139.939 613
  104.0628 1168.584 117
  105.0707 4475.229 447
  107.0505 785.161 78
  109.0665 124.607 12
  115.0548 3841.277 384
  116.0624 1506.927 151
  116.1098 252.641 25
  117.0701 1389.998 139
  118.0647 194.905 19
  119.0476 133.341 13
  119.0869 259.216 26
  120.0622 249.12 25
  121.0654 2688.425 269
  127.0544 274.712 27
  128.0625 2554.59 255
  129.0707 1322.846 132
  130.0757 230.124 23
  131.0514 729.984 73
  131.0898 209.815 21
  132.0602 211.247 21
  133.0649 1019.488 102
  141.0705 1516.318 151
  142.0777 293.731 29
  143.0821 136.253 14
  144.0576 1058.464 106
  145.0644 1029.115 103
  147.0807 189.974 19
  148.0765 170.416 17
  152.0644 128.692 13
  153.0714 237.145 24
  155.0841 106.105 11
  157.0645 419.817 42
  158.0747 126.344 13
  159.0806 250.528 25
  169.0665 123.738 12
  171.0842 132.778 13
//