MassBank Record: AC000711



 Aurantiamide acetate; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000711
RECORD_TITLE: Aurantiamide acetate; LC-ESI-ITFT; MS2; CE: 30; 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$NAME: Aurantiamide acetate CH$NAME: Asperglaucide, Lyciumamide CH$NAME: 6.N-Benzoylphenylalanylphenylalinol acetate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C27H28N2O4 CH$EXACT_MASS: 444.20491 CH$SMILES: CC(=O)OC[C@H](CC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3 CH$IUPAC: InChI=1S/C27H28N2O4/c1-20(30)33-19-24(17-21-11-5-2-6-12-21)28-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,32)(H,29,31)/t24-,25?/m0/s1 CH$LINK: INCHIKEY VZPAURMDJZOGHU-SKCDSABHSA-N CH$LINK: CAS 56121-42-7 CH$LINK: PUBCHEM CID:124319 CH$LINK: CHEMSPIDER 8202057 CH$LINK: KNAPSACK C00020778 CH$LINK: COMPTOX DTXSID00893272
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 30(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$CHROMATOGRAPHY: RETENTION_TIME 3.75 AC$CHROMATOGRAPHY: NAPS_RTI 1272 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 105.0339 MS$FOCUSED_ION: PRECURSOR_M/Z 445.2116 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$SPLASH: splash10-0abc-0920000000-49bf870752b6b88d9f08 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 91.0546 C7H7+ 4.0 105.0339 C7H5O1+ 3.87 117.0701 C9H9+ 1.81 134.0964 C9H12N1+ -0.27 177.0905 C11H13O2+ -2.89 194.1176 C11H16N1O2+ 0.21 224.1068 C15H14N1O1+ -0.88 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 91.0542 900058.3125 118 105.0335 7557210.5 999 117.0699 3265166.0 431 134.0964 3551963.75 469 177.091 1412970.875 185 194.1176 3090374.0 407 224.107 5257696.5 694 //

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