MassBank Record: AC000321

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Ergometrinine; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: 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$EXACT_MASS: 325.179030000000011568772606551647186279296875
CH$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: CAS 479-00-5
CH$LINK: CHEMSPIDER 4588887
CH$LINK: COMPTOX DTXSID90893241
CH$LINK: INCHIKEY WVVSZNPYNCNODU-PLQHRBFRSA-N
CH$LINK: KNAPSACK C00011206
CH$LINK: PUBCHEM CID:5486180

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 529
AC$CHROMATOGRAPHY: RETENTION_TIME 2.36
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0ab9-0191000000-08904c9b89d5eb100f67
PK$ANNOTATION: 168.0806 C12H10N1+ -1.09
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
//