MassBank Record: AC000813



 Roquefortine H; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000813
RECORD_TITLE: Roquefortine H; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium bissettii

CH$NAME: Roquefortine H CH$NAME: (3E,5aS,10bR,11aS)-5a-Methyl-10b-(2-methyl-3-buten-2-yl)-3-{[1-(2-methyl-4-oxo-2-pentanyl)-1H-imidazol-4-yl]methylene}-6,10b,11,11a-tetrahydro-2H-pyrazino[1',2':1,5]pyrrolo[2,3-b]indole-1,4(3H,5aH)-di one CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C28H33N5O3 CH$EXACT_MASS: 487.25834 CH$SMILES: CC(=O)CC(C)(C)N1C=C(N=C1)/C=C\2/C(=O)N3[C@H](C[C@@]4([C@H]3NC5=CC=CC=C54)C(C)(C)C=C)C(=O)N2 CH$IUPAC: InChI=1S/C28H33N5O3/c1-7-26(3,4)28-14-22-23(35)30-21(12-18-15-32(16-29-18)27(5,6)13-17(2)34)24(36)33(22)25(28)31-20-11-9-8-10-19(20)28/h7-12,15-16,22,25,31H,1,13-14H2,2-6H3,(H,30,35)/b21-12-/t22-,25+,28-/m1/s1 CH$LINK: INCHIKEY IOMOQUZQAXSJJI-MOLGQSPVSA-N CH$LINK: PUBCHEM CID:102041046 CH$LINK: CHEMSPIDER 27024819
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$CHROMATOGRAPHY: RETENTION_TIME 3.45 AC$CHROMATOGRAPHY: NAPS_RTI 1105 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 173.0212 MS$FOCUSED_ION: PRECURSOR_M/Z 488.2651 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$SPLASH: splash10-00di-0900000000-6b7672a3747f7680aef7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 144.0807 C10H10N1+ -0.58 159.0919 C10H11N2+ 1.38 173.0212 C8H3N3O2+ -4.4 185.1078 C12H13N2+ 2.53 PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 144.0808 3632.395263671875 34 159.0917 4131.068359375 39 173.022 101265.8984375 999 174.0244 49509.04296875 487 185.1073 23176.869140625 227 231.7813 3353.017822265625 32 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)