ACCESSION: MSBNK-AAFC-AC000718
RECORD_TITLE: Aurantiamide; LC-ESI-ITFT; MS2; CE: 55; 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 55(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$SPLASH: splash10-0a4l-6900000000-1ff573ffcca98895d41b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  91.0547 C7H7+ 5.1
  95.0495 C6H7O1+ 3.72
  105.0338 C7H5O1+ 2.91
  117.0701 C9H9+ 1.81
  134.0962 C9H12N1+ -1.76
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  91.0542 11010211.0 931
  95.0491 501660.6875 41
  105.0335 11810812.0 999
  117.0699 4142188.5 349
  134.0964 531912.3125 44
//