ACCESSION: MSBNK-AAFC-AC000552
RECORD_TITLE: Roquefortine A; LC-ESI-ITFT; MS2; CE: 30; 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 30(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$FOCUSED_ION: BASE_PEAK 299.1764
MS$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$SPLASH: splash10-000b-0090000000-61fb8ffc68987b8be791
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  144.0816 C10H10N1+ 5.66
  168.0814 C12H10N1+ 3.66
  196.1127 C14H14N1+ 3.12
  208.1127 C15H14N1+ 2.94
  239.155 C16H19N2+ 2.98
  299.1764 C18H23N2O2+ 3.3
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  144.0808 2060678.5 37
  168.0808 1790017.75 32
  196.1121 4471582.5 82
  208.1121 2985086.5 54
  239.1543 47253632.0 877
  299.1754 53788612.0 999
//