ACCESSION: MSBNK-Univ_Connecticut-CO000124
RECORD_TITLE: Dextromethorphan; 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$NAME: Dextromethorphan
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₅NO
CH$EXACT_MASS: 271.19361
CH$SMILES: [H]C([H])([H])Oc(c([H])4)c([H])c(c(c([H])4)1)C(C([H])([H])3)(C([H])([H])2)C([H])(C([H])([H])C([H])([H])C([H])([H])3)C([H])(N(C([H])([H])[H])C([H])([H])2)C([H])([H])1
CH$IUPAC: InChI=1S/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3
CH$LINK: PUBCHEM CID:3008
CH$LINK: INCHIKEY MKXZASYAUGDDCJ-UHFFFAOYSA-N

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$FOCUSED_ION: PRECURSOR_M/Z 272.20155
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-7e8f0927b5537de7f3aa
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  67.0539 100.772 10
  69.0691 176.372 18
  91.0544 926.757 93
  107.048 169.075 17
  115.0534 272.345 27
  116.0623 107.843 11
  117.0696 201.628 20
  119.0853 189.421 19
  121.0639 1302.231 130
  128.0617 746.878 75
  129.0697 191.665 19
  132.0571 455.03 45
  135.08 489.968 49
  141.0686 482.952 48
  143.0835 127.01 13
  144.0554 655.676 66
  145.0646 447.453 45
  147.0794 3859.969 386
  154.0777 113.751 11
  156.0559 424.442 42
  157.0643 192.367 19
  158.0719 872.597 87
  159.0798 1504.139 150
  161.0945 179.178 18
  165.0711 158.552 16
  166.0768 179.458 18
  170.0721 426.968 43
  171.0798 10000 999
  172.0884 205.697 21
  173.0953 1478.883 148
  181.0995 226.322 23
  183.0799 224.218 22
  184.0872 212.853 21
  185.095 250.596 25
  197.0953 117.89 12
  198.1023 1904.027 190
  199.1117 233.619 23
  213.1261 1846.499 184
  215.1415 518.591 52
  272.1982 121.341 12
//