ACCESSION: MSBNK-AAFC-AC000317
RECORD_TITLE: Ergometrine; 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$NAME: Ergometrine
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 2.26
AC$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$SPLASH: splash10-0ab9-0390000000-956c50985c68f3ae7782
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  167.0728 C12H9N1+ -0.95
  168.0806 C12H10N1+ -1.09
  180.0806 C13H10N1+ -1.02
  181.0888 C13H11N1+ 1.05
  182.0833 C12H10N2+ -3.04
  182.0966 C13H12N1+ 0.9
  191.073 C14H9N1+ 0.22
  192.0806 C14H10N1+ -0.96
  193.0746 C13H9N2+ -7.4
  194.097 C14H12N1+ 2.91
  196.1124 C14H14N1+ 1.59
  197.1072 C13H13N2+ -0.67
  207.0681 C14H9N1O1+ 1.12
  207.0915 C14H11N2+ -0.87
  208.0758 C14H10N1O1+ 0.51
  208.0992 C14H12N2+ -1.47
  221.1072 C15H13N2+ -0.6
  222.1152 C15H14N2+ 0.19
  223.1227 C15H15N2+ -1.27
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  167.073 488310.8125 44
  168.0808 509745.125 46
  180.0808 2289624.75 211
  181.0886 410242.375 37
  182.0839 767305.125 70
  182.0964 1065964.375 97
  191.073 654147.5 59
  192.0808 1884218.125 173
  193.076 491297.5625 44
  194.0964 986652.6875 90
  196.1121 502479.875 45
  197.1073 2697542.5 248
  207.0679 836404.1875 76
  207.0917 3447753.25 318
  208.0757 4810215.0 444
  208.0995 7333713.0 678
  221.1073 1249860.875 114
  222.1152 509451.4375 46
  223.123 10792904.0 999
//