ACCESSION: MSBNK-AAFC-AC000321
RECORD_TITLE: Ergometrinine; LC-ESI-ITFT; MS2; CE: 40; 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 40(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$FOCUSED_ION: BASE_PEAK 208.0755
MS$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$SPLASH: splash10-0ab9-0191000000-08904c9b89d5eb100f67
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  168.0806 C12H10N1+ -1.09
  180.0804 C13H10N1+ -2.13
  192.0806 C14H10N1+ -0.96
  197.1071 C13H13N2+ -1.18
  208.0755 C14H10N1O1+ -0.93
  208.0981 C14H12N2+ -6.76
  221.1071 C15H13N2+ -1.05
  223.1226 C15H15N2+ -1.72
  251.1175 C16H15N2O1+ -1.57
  265.1332 C17H17N2O1+ -1.31
  283.1439 C17H19N2O2+ -0.73
  311.1623 C18H21N3O2+ -1.7
  326.1857 C19H24N3O2+ -1.86
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  168.0808 212807.1875 40
  180.0808 270145.09375 51
  192.0808 197386.765625 37
  197.1073 515883.4375 98
  208.0757 5176206.5 999
  208.0995 417075.875 79
  221.1073 221331.453125 41
  223.123 3055106.75 589
  251.1179 528907.75 101
  265.1335 534120.9375 102
  283.1441 404682.78125 77
  311.1628 209486.828125 39
  326.1863 1906159.75 367
//