MassBank Record: AC000715



 Aurantiamide; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000715
RECORD_TITLE: Aurantiamide; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$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 385.1905 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: splash10-0f79-0937000000-72158a58c606bc4fb031 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0547 C7H7+ 5.1 105.0337 C7H5O1+ 1.96 117.07 C9H9+ 0.96 134.0964 C9H12N1+ -0.27 152.1069 C9H14N1O1+ -0.64 162.0913 C10H12N1O1+ -0.28 224.1066 C15H14N1O1+ -1.78 252.101 C16H14N1O2+ -3.6 281.1649 C18H21N2O1+ 0.18 385.1905 C25H25N2O2+ -1.46 403.202 C25H27N2O3+ 0.93 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 91.0542 675306.0 61 105.0335 951262.5625 87 117.0699 1850031.25 170 134.0964 4335486.0 400 152.107 6028950.0 557 162.0913 374202.90625 33 224.107 3567605.5 329 252.1019 824473.75 75 281.1649 353317.65625 31 385.1911 10795691.0 999 403.2016 694038.6875 63 //

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