ACCESSION: MSBNK-Univ_Connecticut-CO000278
RECORD_TITLE: Methylergonovine; 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$NAME: Methylergonovine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₅N₃O₂
CH$EXACT_MASS: 339.19468
CH$SMILES: [H]OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])N([H])C(=O)C([H])(C([H])=1)C([H])([H])N(C([H])([H])[H])C([H])(C([H])([H])2)C1c(c([H])4)c(c(c([H])c([H])4)3)c(c([H])n([H])3)2
CH$IUPAC: InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)
CH$LINK: PUBCHEM CID:4140
CH$LINK: INCHIKEY UNBRKDKAWYKMIV-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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 340.20262
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ab9-0390000000-f26392c20b815f6c17ef
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.081 111.369 11
  90.0919 152.697 15
  126.0919 166.028 17
  144.1005 142.309 14
  167.0762 166.563 17
  168.081 220.954 22
  180.0813 2468.569 247
  181.0833 198.306 20
  182.0926 790.905 79
  190.0655 185.154 18
  191.0738 439.456 44
  192.0813 791.797 79
  193.0805 233.571 23
  194.0959 610.343 61
  195.102 126.527 13
  196.1109 219.483 22
  197.108 1412.394 141
  206.0922 110.745 11
  207.0816 1691.485 169
  208.0804 10000 999
  209.1062 121.043 12
  220.088 147.615 15
  221.1071 514.044 51
  222.1148 214.712 21
  223.1222 7824.342 782
  224.094 245.965 25
  225.1018 463.219 46
  251.1228 309.184 31
  269.1276 234.909 23
  279.148 220.909 22
  297.158 452.073 45
  325.1783 181.944 18
  340.203 385.421 39
//