ACCESSION: MSBNK-Washington_State_Univ-BML00944
RECORD_TITLE: Methylergometrine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-007a-0496000000-37a24e3a0586886567a6
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  114.054 25 22
  140.0743 28 24
  142.0894 46 40
  154.0852 49 42
  156.0997 78 68
  156.1098 28 24
  175.2895 27 23
  179.0802 21 18
  180.0757 145 126
  181.0767 127 110
  193.0786 54 47
  193.0877 21 18
  195.0917 233 202
  208.1047 36 31
  219.0929 32 28
  221.1094 45 39
  223.1229 807 699
  223.1336 22 19
  223.1711 27 23
  234.0781 41 36
  235.092 22 19
  249.1042 476 412
  256.2315 39 34
  295.1453 24 21
  297.4068 31 27
  336.1712 33 29
  338.188 1153 999
//