ACCESSION: MSBNK-AAFC-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
//