MassBank Record: AC000714

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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)

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$EXACT_MASS: 402.194349999999985811882652342319488525390625
CH$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: CAS 58115-31-4
CH$LINK: CHEMSPIDER 161599
CH$LINK: COMPTOX DTXSID90893261
CH$LINK: INCHIKEY KSVKECXWDNCRTM-GOTSBHOMSA-N
CH$LINK: KNAPSACK C00041367
CH$LINK: PUBCHEM CID:185904

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1100
AC$CHROMATOGRAPHY: RETENTION_TIME 3.45
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0udr-0519600000-43c85e061b964d305621
PK$ANNOTATION: 134.0964 C9H12N1+ -0.27
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
//