ACCESSION: MSBNK-Univ_Connecticut-CO000399
RECORD_TITLE: Salmeterol; 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$NAME: Salmeterol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₅H₃₇NO₄
CH$EXACT_MASS: 415.27226
CH$SMILES: [H]OC([H])([H])c(c(O[H])2)c([H])c(c([H])c([H])2)C([H])(O[H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])C([H])([H])C([H])([H])c(c([H])1)c([H])c([H])c([H])c([H])1
CH$IUPAC: InChI=1S/C25H37NO4/c27-20-23-18-22(13-14-24(23)28)25(29)19-26-15-7-1-2-8-16-30-17-9-6-12-21-10-4-3-5-11-21/h3-5,10-11,13-14,18,25-29H,1-2,6-9,12,15-17,19-20H2
CH$LINK: PUBCHEM CID:5152
CH$LINK: INCHIKEY GIIZNNXWQWCKIB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023571

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$FOCUSED_ION: PRECURSOR_M/Z 416.28020
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-6910000000-2afb08aff0a51fff0532
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  55.0538 897.827 90
  79.0544 226.611 23
  81.0703 306.252 31
  83.086 297.446 30
  91.0544 10000 999
  93.0708 122.684 12
  98.0966 367.709 37
  103.0536 193.214 19
  105.0705 1415.555 141
  107.0858 200.801 20
  110.0966 214.525 21
  115.054 123.141 12
  117.068 343.157 34
  119.0477 181.853 18
  119.0761 115.898 12
  120.0814 284.255 28
  121.0648 1218.833 122
  129.0698 129.775 13
  130.0672 396.111 40
  131.0496 203.05 20
  131.0851 487.61 49
  132.081 185.246 19
  133.0641 3124.285 312
  135.0803 1925.658 192
  145.0643 205.833 21
  145.1007 394.968 39
  146.0614 256.348 26
  147.0697 829.203 83
  148.0758 1711.78 171
  149.0834 533.74 53
  150.0909 430.423 43
  151.0748 219.596 22
  159.0796 198.132 20
  160.0759 587.114 59
  161.0894 116.47 12
  162.0916 532.215 53
  171.0765 108.54 11
  173.09 118.033 12
  230.1535 1424.705 142
  232.1716 366.794 37
  248.1634 154.67 15
//