ACCESSION: MSBNK-Washington_State_Univ-BML00928
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$SPLASH: splash10-0a4i-0970000000-877efc5de8a950fd3347
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  144.0817 24 29
  152.0516 41 50
  152.0621 47 57
  153.0689 218 265
  154.0636 60 73
  165.0708 21 26
  167.0743 120 146
  168.0806 83 101
  178.0617 64 78
  179.0709 51 62
  180.0774 781 950
  180.1164 46 56
  181.0634 71 86
  181.0787 65 79
  181.0902 39 47
  182.0919 129 157
  190.0643 184 224
  191.0712 371 451
  191.1059 29 35
  192.0783 190 231
  193.0723 21 26
  193.09 27 33
  194.0929 104 127
  195.1033 25 30
  196.1007 40 49
  196.115 25 30
  197.1055 103 125
  205.075 22 27
  206.0785 20 24
  207.0642 303 369
  207.0748 167 203
  207.0898 340 414
  207.1169 26 32
  207.1318 20 24
  207.1521 20 24
  208.0739 821 999
  208.0952 322 392
  208.1451 34 41
  209.1029 45 55
  220.0922 29 35
  221.1068 94 114
  222.0994 45 55
  222.1169 22 27
  223.1218 242 294
  223.1527 21 26
  224.0913 34 41
  225.1019 20 24
//