ACCESSION: MSBNK-AAFC-AC000709
RECORD_TITLE: Aurantiamide acetate; 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$NAME: Aurantiamide acetate
CH$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 10(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$FOCUSED_ION: BASE_PEAK 194.1175
MS$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$SPLASH: splash10-0006-0910100000-54c4b94d3f655cc71737
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  194.1175 C11H16N1O2+ -0.31
  224.1062 C15H14N1O1+ -3.56
  252.1015 C16H14N1O2+ -1.62
  445.212 C27H29N2O4+ -0.42
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  194.1176 21818032.0 999
  224.107 1138159.0 51
  252.1019 2541849.25 115
  445.2122 2997591.5 136
//