ACCESSION: MSBNK-AAFC-AC000553
RECORD_TITLE: Roquefortine A; 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 isolated standard

CH$NAME: Roquefortine A
CH$NAME: Isofumigaclavine A
CH$NAME: [(6aR,9S,10R,10aR)-7,9-dimethyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-10-yl] acetate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₂₂N₂O₂
CH$EXACT_MASS: 298.16813
CH$SMILES: C[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@@H]1OC(=O)C)C
CH$IUPAC: InChI=1S/C18H22N2O2/c1-10-9-20(3)15-7-12-8-19-14-6-4-5-13(16(12)14)17(15)18(10)22-11(2)21/h4-6,8,10,15,17-19H,7,9H2,1-3H3/t10-,15+,17+,18+/m0/s1
CH$LINK: INCHIKEY GJSSYQDXZLZOLR-QMHBMSAFSA-N
CH$LINK: CAS 58800-19-4
CH$LINK: PUBCHEM CID:101286186
CH$LINK: KNAPSACK C00011247

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$CHROMATOGRAPHY: RETENTION_TIME 2.46
AC$CHROMATOGRAPHY: NAPS_RTI 576
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 239.1551
MS$FOCUSED_ION: PRECURSOR_M/Z 299.1749
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$SPLASH: splash10-000j-0490000000-e0eb865dedf8295699f0
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  144.0813 C10H10N1+ 3.58
  156.1023 C8H14N1O2+ 2.51
  168.0815 C12H10N1+ 4.26
  182.0972 C13H12N1+ 4.2
  183.0925 C12H11N2+ 4.48
  196.113 C14H14N1+ 4.65
  197.1081 C13H13N2+ 3.9
  198.1285 C14H16N1+ 3.84
  208.1129 C15H14N1+ 3.9
  210.1293 C15H16N1+ 7.42
  239.1551 C16H19N2+ 3.4
  299.1765 C18H23N2O2+ 3.64
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  144.0808 3672534.25 114
  156.1019 1102685.0 33
  168.0808 4430440.0 138
  182.0964 1467063.375 45
  183.0917 2425621.0 75
  196.1121 6318390.5 198
  197.1073 5064692.5 158
  198.1277 1725615.625 53
  208.1121 7458146.0 234
  210.1277 1054941.5 32
  239.1543 31718322.0 999
  299.1754 16261112.0 511
//