ACCESSION: MSBNK-Washington_State_Univ-BML00950
RECORD_TITLE: Methylergometrine; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: PRECURSOR_M/Z 338.1874
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-001i-0960000000-ebdc74beeda724bf1c8f
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  116.0463 27 46
  129.061 52 88
  130.0689 61 104
  140.0727 21 36
  151.0557 26 44
  154.06 50 85
  166.0657 34 58
  167.0604 35 59
  171.1691 23 39
  174.08 21 36
  178.0469 27 46
  179.0718 151 257
  180.0732 588 999
  180.0961 27 46
  181.0806 123 209
  192.0789 25 42
  193.0764 51 87
  194.0844 89 151
  195.0928 127 216
  196.1148 26 44
  205.0804 40 68
  206.0875 22 37
  207.0884 280 476
  207.1055 48 82
  208.091 44 75
  208.1006 63 107
  211.4488 21 36
  219.0929 42 71
  221.1119 78 133
  223.1235 174 296
  247.075 41 70
  249.1054 64 109
  249.1186 23 39
  258.665 57 97
  264.5775 23 39
  274.2515 22 37
  278.2238 24 41
//