ACCESSION: MSBNK-Univ_Connecticut-CO000279
RECORD_TITLE: Methylergonovine; 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$NAME: Methylergonovine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a4i-0890000000-c410cefe51adca55c8c2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  72.0809 123.81 12
  90.0923 129.093 13
  129.0711 101.631 10
  152.0627 195.434 20
  153.0696 1102.414 110
  154.0655 495.89 50
  156.0797 134.964 13
  165.0708 275.734 28
  167.0752 1227.006 123
  168.0811 507.763 51
  178.0663 127.202 13
  179.0753 355.708 36
  180.0812 5020.874 502
  181.0805 1186.562 119
  182.0891 1975.864 197
  190.0661 945.858 94
  191.0736 2625.571 262
  192.0817 1627.528 163
  193.0792 1078.93 108
  194.0953 881.279 88
  195.1026 406.588 41
  196.1099 390.476 39
  197.108 1150.685 115
  205.0766 126.484 13
  206.0867 369.08 37
  207.0827 10000 999
  208.0867 7762.557 775
  209.1067 267.906 27
  220.0952 271.689 27
  221.107 1017.613 102
  222.1151 301.957 30
  223.1229 2315.721 231
  224.0952 101.826 10
//