ACCESSION: MSBNK-Univ_Connecticut-CO000396
RECORD_TITLE: Salmeterol; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-014i-0001900000-3c44a8f19551abbbb83a
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  380.2597 170.782 17
  398.2693 1037.625 104
  416.2786 10000 999
//