ACCESSION: MSBNK-AAFC-AC000316
RECORD_TITLE: Ergometrine; 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$NAME: Ergometrine
CH$NAME: ergonovine
CH$NAME: ergobasine
CH$NAME: (6aR,9R)-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-XTQGRXLLSA-N
CH$LINK: CAS 60-79-7
CH$LINK: PUBCHEM CID:443884
CH$LINK: CHEMSPIDER 391970
CH$LINK: KNAPSACK C00001722
CH$LINK: COMPTOX DTXSID8046323

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$CHROMATOGRAPHY: RETENTION_TIME 2.26
AC$CHROMATOGRAPHY: NAPS_RTI 487
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 223.1227
MS$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$SPLASH: splash10-00di-0191000000-236b6afd1f3890439359
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  180.0806 C13H10N1+ -1.02
  192.0807 C14H10N1+ -0.44
  197.1072 C13H13N2+ -0.67
  208.0757 C14H10N1O1+ 0.03
  208.0991 C14H12N2+ -1.95
  223.1227 C15H15N2+ -1.27
  251.1177 C16H15N2O1+ -0.77
  283.1437 C17H19N2O2+ -1.44
  311.1625 C18H21N3O2+ -1.06
  326.1859 C19H24N3O2+ -1.25
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  180.0808 935727.8125 46
  192.0808 780467.0 38
  197.1073 3297011.0 164
  208.0757 4893128.0 245
  208.0995 2441152.5 121
  223.123 19871346.0 999
  251.1179 904648.0 44
  283.1441 1018451.9375 50
  311.1628 661534.75 32
  326.1863 3626899.0 181
//