MassBank Record: AC000714



 Aurantiamide; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000714
RECORD_TITLE: Aurantiamide; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Culture of Penicillium eurotium strain

CH$NAME: Aurantiamide CH$NAME: N-((1s)-1-(((2s)-1-hydroxy-3-phenyl-propan-2-yl)carbamoyl)-2-phenyl-ethyl)benzamide CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C25H26N2O3 CH$EXACT_MASS: 402.19435 CH$SMILES: C1=CC=C(C=C1)C[C@@H](CO)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C25H26N2O3/c28-18-22(16-19-10-4-1-5-11-19)26-25(30)23(17-20-12-6-2-7-13-20)27-24(29)21-14-8-3-9-15-21/h1-15,22-23,28H,16-18H2,(H,26,30)(H,27,29)/t22-,23-/m0/s1 CH$LINK: INCHIKEY KSVKECXWDNCRTM-GOTSBHOMSA-N CH$LINK: CAS 58115-31-4 CH$LINK: PUBCHEM CID:185904 CH$LINK: CHEMSPIDER 161599 CH$LINK: KNAPSACK C00041367 CH$LINK: COMPTOX DTXSID90893261
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE) AC$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$CHROMATOGRAPHY: NAPS_RTI 1100 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 385.1906 MS$FOCUSED_ION: PRECURSOR_M/Z 403.2011 MS$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: splash10-0udr-0519600000-43c85e061b964d305621 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 134.0964 C9H12N1+ -0.27 152.1068 C9H14N1O1+ -1.3 224.1065 C15H14N1O1+ -2.22 252.101 C16H14N1O2+ -3.6 281.1645 C18H21N2O1+ -1.24 385.1906 C25H25N2O2+ -1.2 403.2012 C25H27N2O3+ -1.06 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 134.0964 1795084.625 167 152.107 4303654.0 402 224.107 440268.03125 40 252.1019 628500.75 57 281.1649 354621.34375 32 385.1911 10673535.0 999 403.2016 7227467.5 676 //

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