ACCESSION: MSBNK-Univ_Connecticut-CO000280
RECORD_TITLE: Methylergonovine; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

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

PK$SPLASH: splash10-0a59-0950000000-3040276a4cbe3b167429
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  129.0704 182.927 18
  140.0628 123.498 12
  141.0698 142.534 14
  152.0627 1180.25 118
  153.0695 2533.611 253
  154.0659 1019.036 102
  155.0758 212.909 21
  156.0812 106.484 11
  163.0553 120.999 12
  164.0634 625.223 62
  165.07 584.236 58
  166.0685 214.337 21
  167.0745 1762.641 176
  168.0809 419.75 42
  169.0699 121.832 12
  171.0811 121.654 12
  178.0666 689.471 69
  179.0732 922.665 92
  180.0786 3672.219 367
  181.0775 1494.349 149
  182.0866 1414.634 141
  190.0659 875.074 87
  191.0734 2679.358 268
  192.081 1124.331 112
  193.0786 1165.378 116
  194.0959 606.187 61
  195.1008 251.16 25
  196.1054 135.634 14
  197.1081 297.026 30
  205.0767 324.807 32
  206.0829 659.726 66
  207.0849 10000 999
  208.0908 1405.711 140
  209.1055 151.279 15
  220.0985 261.214 26
  221.1074 656.752 66
  222.1149 104.7 10
  223.1228 370.672 37
//