ACCESSION: MSBNK-Univ_Connecticut-CO000397
RECORD_TITLE: Salmeterol; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-001j-0029000000-43896c08fd5ce2a060e8
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  91.0547 323.517 32
  131.0863 100.442 10
  133.1001 149.73 15
  135.0816 149.177 15
  148.0767 124.264 12
  230.1537 499.516 50
  232.1685 3897.415 389
  248.1635 833.264 83
  380.2584 9741.463 973
  398.2691 10000 999
  416.2791 952.855 95
//