MassBank Record: AC000649



 Alternaric acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000649
RECORD_TITLE: Alternaric acid; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Alternaric acid CH$NAME: (E,2S)-2-hydroxy-2-[(1R,2S)-1-hydroxy-2-methylbutyl]-9-[(6R)-6-methyl-2,4-dioxooxan-3-yl]-6-methylidene-9-oxonon-3-enoic acid CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C21H30O8 CH$EXACT_MASS: 410.19406 CH$SMILES: CC[C@H](C)[C@H]([C@@](/C=C/CC(=C)CCC(=O)C1C(=O)C[C@H](OC1=O)C)(C(=O)O)O)O CH$IUPAC: InChI=1S/C21H30O8/c1-5-13(3)18(24)21(28,20(26)27)10-6-7-12(2)8-9-15(22)17-16(23)11-14(4)29-19(17)25/h6,10,13-14,17-18,24,28H,2,5,7-9,11H2,1,3-4H3,(H,26,27)/b10-6+/t13-,14+,17?,18+,21-/m0/s1 CH$LINK: INCHIKEY OFVHHCDOMZQVQV-ZICDYRIUSA-N CH$LINK: CAS 10088-62-7 CH$LINK: PUBCHEM CID:101297698 CH$LINK: CHEMSPIDER 4942632 CH$LINK: KNAPSACK C00023713
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$CHROMATOGRAPHY: RETENTION_TIME 3.51 AC$CHROMATOGRAPHY: NAPS_RTI 1135 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 371.1845 MS$FOCUSED_ION: PRECURSOR_M/Z 433.1827 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-00xr-0009400000-b4e927f93278539d4b03 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 151.0377 C6H8O3Na1+ 7.53 285.1476 C18H21O3+ -3.26 329.0997 C16H18O6Na1+ 0.45 329.1375 C19H21O5+ -2.58 353.1734 C20H26O4Na1+ 3.0 371.1845 C20H28O5Na1+ 4.31 397.1637 C21H26O6Na1+ 3.88 415.175 C21H28O7Na1+ 5.49 433.1847 C21H30O8Na1+ 3.27 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 151.0366 35296.7734375 46 285.1485 115099.1796875 153 329.0996 29979.205078125 39 329.1384 129548.953125 173 353.1723 140679.375 188 371.1829 742827.75 999 397.1622 70786.3671875 94 415.1727 482002.625 647 433.1833 27473.48828125 35 //

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