ACCESSION: MSBNK-Washington_State_Univ-BML00917
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 0.451

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 POSITIVE
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 3.317
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 208
MS$FOCUSED_ION: PRECURSOR_M/Z 340.2020
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0aba-0291000000-a7f141678954a03b2740
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  126.0868 48 27
  144.1031 28 16
  152.061 23 13
  154.0612 25 14
  164.0652 29 16
  168.0858 27 15
  180.0782 571 324
  182.0766 26 15
  182.0884 42 24
  191.07 40 23
  192.0765 45 26
  192.0882 30 17
  194.0922 104 59
  196.1058 26 15
  197.1063 321 182
  207.0627 70 40
  207.0886 101 57
  208.0738 1762 999
  208.1189 52 29
  208.146 55 31
  208.2075 23 13
  210.0871 22 12
  221.1071 52 29
  223.1218 1223 693
  223.1657 46 26
  224.0939 116 66
  225.0996 218 124
  225.1102 27 15
  225.1397 27 15
  250.1362 20 11
  251.1137 129 73
  251.1517 66 37
  269.124 106 60
  279.1503 107 61
  295.152 23 13
  297.1572 791 448
  297.2083 48 27
  309.1597 38 22
  322.1899 61 35
  325.1703 42 24
  340.1985 536 304
//