ACCESSION: MSBNK-AAFC-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
//