MassBank Record: AC000553

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

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 298.168130000000019208528101444244384765625
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$LINK: CAS 58800-19-4
CH$LINK: INCHIKEY GJSSYQDXZLZOLR-QMHBMSAFSA-N
CH$LINK: KNAPSACK C00011247
CH$LINK: PUBCHEM CID:101286186

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$CHROMATOGRAPHY: NAPS_RTI 576
AC$CHROMATOGRAPHY: RETENTION_TIME 2.46
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-000j-0490000000-e0eb865dedf8295699f0
PK$ANNOTATION: 144.0813 C10H10N1+ 3.58
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
//