ACCESSION: MSBNK-AAFC-AC000543
RECORD_TITLE: Cercosporin; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Cercosporin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₂₆O₁₀
CH$EXACT_MASS: 534.15258
CH$SMILES: C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@@H](C)O)OC)O)OCO3)O)OC)O
CH$IUPAC: InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1
CH$LINK: INCHIKEY MXLWQNCWIIZUQT-GHMZBOCLSA-N
CH$LINK: CAS 35082-49-6
CH$LINK: PUBCHEM CID:91617
CH$LINK: CHEMSPIDER 10188562
CH$LINK: KNAPSACK C00002801

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 35(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$CHROMATOGRAPHY: RETENTION_TIME 3.63
AC$CHROMATOGRAPHY: NAPS_RTI 1206
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 415.0796
MS$FOCUSED_ION: PRECURSOR_M/Z 535.1593
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$SPLASH: splash10-014i-0002900000-463251c2a8e26055bcaa
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  355.0585 C22H11O5+ -4.48
  368.0662 C23H12O5+ -4.66
  369.0744 C23H13O5+ -3.64
  373.0685 C22H13O6+ -5.77
  381.0746 C24H13O5+ -3.0
  383.0519 C23H11O6+ -8.09
  384.061 C23H12O6+ -4.75
  385.0696 C23H13O6+ -2.73
  396.0602 C24H12O6+ -6.63
  398.0789 C24H14O6+ 1.06
  399.0475 C23H11O7+ -6.04
  399.0867 C24H15O6+ 0.99
  400.0547 C23H12O7+ -7.59
  401.0623 C23H13O7+ -8.13
  409.0692 C25H13O6+ -3.55
  410.0808 C25H14O6+ 5.66
  411.0465 C24H11O7+ -8.3
  411.0861 C25H15O6+ -0.5
  412.0539 C24H12O7+ -9.31
  415.0796 C24H15O7+ -3.89
  426.0702 C25H14O7+ -7.48
  427.0846 C25H15O7+ 7.93
  428.0889 C25H16O7+ -0.33
  429.0945 C25H17O7+ -5.51
  437.0613 C26H13O7+ -9.75
  443.0743 C25H15O8+ -4.12
  452.0874 C27H16O7+ -3.63
  453.0948 C27H17O7+ -4.56
  459.1061 C26H19O8+ -2.89
  485.1211 C28H21O8+ -4.08
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  355.0601 1297573.5 49
  368.0679 905028.375 34
  369.0757 987595.6875 37
  373.0707 1033300.125 39
  381.0757 878079.25 33
  383.055 5080592.5 198
  384.0628 2136043.0 82
  385.0707 1324054.5 51
  396.0628 1463319.0 56
  397.0662 2374824.0 92
  398.0785 1231317.875 47
  399.0499 1375926.75 53
  399.0863 898015.5 34
  400.0577 3107153.75 121
  401.0656 2558859.5 99
  409.0707 883651.6875 33
  410.0785 899991.1875 34
  411.0499 956316.0 36
  411.0863 1166537.25 44
  412.0577 2003782.875 77
  413.0612 2530060.0 98
  415.0812 25449768.0 999
  425.1093 1667494.875 64
  426.0734 1383955.375 53
  427.0812 2376220.75 92
  428.0479 817078.5625 31
  428.089 1029152.5625 39
  429.0969 2545230.0 99
  437.0656 1074239.25 41
  441.0523 3734209.25 145
  443.0761 2953103.5 115
  443.1192 1044102.0 40
  452.089 892793.9375 34
  453.0969 1770048.75 68
  455.071 944243.375 36
  459.1074 1662671.5 64
  485.1231 1996363.625 77
//