ACCESSION: MSBNK-Univ_Connecticut-CO000400
RECORD_TITLE: Salmeterol; 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$NAME: Salmeterol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0006-9800000000-5575125dd87cfbd258a8
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  55.0539 774.046 77
  65.0374 142.126 14
  77.0389 161.363 16
  79.0545 455.168 45
  91.0544 10000 999
  93.0708 306.097 31
  98.0975 122.563 12
  103.0558 411.803 41
  105.0701 1466.906 147
  107.0508 142.061 14
  107.0864 204.304 20
  110.0953 101.761 10
  115.0545 236.681 24
  117.0673 434.627 43
  118.0642 163.221 16
  119.0744 213.759 21
  120.0808 399.413 40
  121.0651 998.37 100
  129.0686 126.997 13
  130.0664 469.84 47
  131.0501 205.282 21
  131.084 176.068 18
  132.082 193.414 19
  133.0628 2301.924 230
  134.0642 124.682 12
  135.0793 610.042 61
  145.0636 157.222 16
  146.0594 315.031 31
  147.0683 481.578 48
  148.0754 684.382 68
  149.0849 187.708 19
  160.0753 332.573 33
  162.0892 104.728 10
  230.1504 152.07 15
//