ACCESSION: MSBNK-Washington_State_Univ-BML00938
RECORD_TITLE: Methylergometrine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.450

CH$NAME: Methylergometrine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₂₅N₃O₂
CH$EXACT_MASS: 339.194677
CH$SMILES: CCC(CO)NC(=O)C1CN(C2CC3=CNC4=CC=CC(=C34)C2=C1)C
CH$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$LINK: CAS 57432-61-8
CH$LINK: CHEMSPIDER 3997
CH$LINK: PUBCHEM CID:4140
CH$LINK: INCHIKEY UNBRKDKAWYKMIV-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.314
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 338
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-0019000000-ec061292f53d48076952
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  129.487 41 8
  135.3748 20 4
  154.0535 22 4
  180.0808 61 12
  182.0846 24 5
  194.0993 25 5
  195.0918 95 18
  200.7673 35 7
  223.1234 361 69
  237.1191 37 7
  249.1025 199 38
  251.1169 31 6
  275.8554 45 9
  301.1151 20 4
  335.1258 20 4
  337.235 31 6
  337.2544 31 6
  338.1867 5261 999
//