ACCESSION: MSBNK-Univ_Connecticut-CO000398
RECORD_TITLE: Salmeterol; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-001i-4972000000-23117c7d5dc844d67897
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  55.0545 522.577 52
  79.0535 132.116 13
  81.0711 510.401 51
  83.0861 640.791 64
  91.0552 10000 999
  96.0833 112.227 11
  97.0667 160.883 16
  98.0967 950.279 95
  99.0811 157.889 16
  100.1152 125.723 13
  105.0707 545.916 55
  107.0487 114.967 11
  110.099 250.533 25
  112.1128 177.423 18
  117.0684 167.986 17
  121.0663 1452.562 145
  130.068 127.6 13
  131.0866 1861.999 186
  133.065 2362.76 236
  133.1009 735.667 73
  135.0811 3534.754 353
  136.0786 140.69 14
  143.084 105.682 11
  145.0637 196.702 20
  145.1018 1188.229 119
  146.0612 112.38 11
  147.0744 895.485 89
  148.0765 2665.652 266
  149.0844 722.476 72
  150.0919 1245.561 124
  151.0755 596.651 60
  159.0816 359.056 36
  160.0761 708.27 71
  161.0918 232.623 23
  162.0919 1493.658 149
  163.1107 178.387 18
  164.1084 731.608 73
  165.0767 103.653 10
  171.0812 272.704 27
  173.0977 252.917 25
  174.0939 152.004 15
  185.0975 103.45 10
  188.1062 157.027 16
  201.1186 206.088 21
  204.1378 109.589 11
  213.1274 208.676 21
  217.1466 609.843 61
  218.1566 218.62 22
  223.109 100.304 10
  228.1406 171.284 17
  230.1551 6144.089 614
  232.1705 8665.652 866
  235.1529 161.796 16
  247.1589 253.678 25
  248.1646 3127.854 312
  263.1429 102.689 10
  279.1628 105.632 11
  280.1771 108.777 11
  380.2613 5717.91 571
  398.2769 323.44 32
//