MassBank Record: AC000717



 Aurantiamide; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000717
RECORD_TITLE: Aurantiamide; LC-ESI-ITFT; MS2; CE: 40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 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 105.0338 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: splash10-0aou-2900000000-87a2742a9a6d9a305258 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0547 C7H7+ 5.1 105.0338 C7H5O1+ 2.91 117.07 C9H9+ 0.96 120.0808 C8H10N1+ 0.13 134.0964 C9H12N1+ -0.27 152.1068 C9H14N1O1+ -1.3 162.091 C10H12N1O1+ -2.13 224.1064 C15H14N1O1+ -2.67 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 91.0542 6454292.5 564 105.0335 11406642.0 999 117.0699 5761590.5 504 120.0808 466644.78125 39 134.0964 1616604.75 140 152.107 697791.0625 60 162.0913 415204.65625 35 224.107 1138094.875 98 //

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