ACCESSION: MSBNK-AAFC-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
//