ACCESSION: MSBNK-AAFC-AC000322
RECORD_TITLE: Ergometrinine; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$FOCUSED_ION: BASE_PEAK 208.0754
MS$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$SPLASH: splash10-0a4i-0290000000-e3c632b3303c05105896
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  168.0806 C12H10N1+ -1.09
  180.0805 C13H10N1+ -1.58
  182.0833 C12H10N2+ -3.04
  191.0727 C14H9N1+ -1.35
  192.0805 C14H10N1+ -1.48
  193.0751 C13H9N2+ -4.81
  194.0972 C14H12N1+ 3.94
  197.1072 C13H13N2+ -0.67
  207.0677 C14H9N1O1+ -0.81
  207.0913 C14H11N2+ -1.83
  208.0754 C14H10N1O1+ -1.41
  208.0988 C14H12N2+ -3.39
  220.0988 C15H12N2+ -3.21
  221.107 C15H13N2+ -1.5
  222.1149 C15H14N2+ -1.16
  223.1226 C15H15N2+ -1.72
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  168.0808 267401.09375 60
  180.0808 774056.9375 178
  182.0839 141180.15625 31
  191.073 363903.28125 83
  192.0808 421234.5 96
  193.076 174945.328125 39
  194.0964 184762.359375 41
  197.1073 519978.3125 119
  207.0679 581245.5 133
  207.0917 565938.25 130
  208.0757 4318201.5 999
  208.0995 1299176.375 299
  220.0995 165865.890625 37
  221.1073 363257.0 83
  222.1152 220235.640625 50
  223.123 1680204.625 388
//