ACCESSION: MSBNK-AAFC-AC000320
RECORD_TITLE: Ergometrinine; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Claviceps purpurea sclerotia

CH$NAME: Ergometrinine
CH$NAME: Ergonovinine
CH$NAME: Ergobasinine
CH$NAME: (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₉H₂₃N₃O₂
CH$EXACT_MASS: 325.17903
CH$SMILES: C[C@@H](CO)NC(=O)[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C
CH$IUPAC: InChI=1S/C19H23N3O2/c1-11(10-23)21-19(24)13-6-15-14-4-3-5-16-18(14)12(8-20-16)7-17(15)22(2)9-13/h3-6,8,11,13,17,20,23H,7,9-10H2,1-2H3,(H,21,24)/t11-,13-,17+/m0/s1
CH$LINK: INCHIKEY WVVSZNPYNCNODU-PLQHRBFRSA-N
CH$LINK: CAS 479-00-5
CH$LINK: PUBCHEM CID:5486180
CH$LINK: CHEMSPIDER 4588887
CH$LINK: KNAPSACK C00011206
CH$LINK: COMPTOX DTXSID90893241

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1
AC$CHROMATOGRAPHY: RETENTION_TIME 2.36
AC$CHROMATOGRAPHY: NAPS_RTI 529
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 326.1857
MS$FOCUSED_ION: PRECURSOR_M/Z 326.1858
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-004i-0069000000-d1f753b7b824baf9e3f2
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  197.1071 C13H13N2+ -1.18
  208.0754 C14H10N1O1+ -1.41
  223.1226 C15H15N2+ -1.72
  251.1175 C16H15N2O1+ -1.57
  265.1331 C17H17N2O1+ -1.68
  283.1437 C17H19N2O2+ -1.44
  326.1857 C19H24N3O2+ -1.86
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  197.1073 243861.34375 31
  208.0757 2155534.0 290
  223.123 1625777.5 218
  251.1179 396496.625 52
  265.1335 799778.1875 107
  283.1441 750032.4375 100
  326.1863 7392912.0 999
//