ACCESSION: MSBNK-AAFC-AC000542
RECORD_TITLE: Cercosporin; LC-ESI-ITFT; MS2; CE: 30; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.63
AC$CHROMATOGRAPHY: NAPS_RTI 1206
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 415.0794
MS$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$SPLASH: splash10-014i-0001900000-b9b7db8106ef7bd65047
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  383.0519 C23H11O6+ -8.09
  384.0609 C23H12O6+ -5.01
  396.0605 C24H12O6+ -5.87
  397.0685 C24H13O6+ -5.42
  399.0852 C24H15O6+ -2.77
  400.0549 C23H12O7+ -7.09
  401.062 C23H13O7+ -8.88
  411.0858 C25H15O6+ -1.23
  412.0542 C24H12O7+ -8.58
  415.0794 C24H15O7+ -4.37
  425.1049 C26H17O6+ 6.93
  427.0819 C25H15O7+ 1.61
  429.0948 C25H17O7+ -4.81
  441.0571 C25H13O8+ -7.65
  441.1004 C26H17O7+ 8.01
  443.0739 C25H15O8+ -5.02
  452.0873 C27H16O7+ -3.85
  453.0949 C27H17O7+ -4.34
  456.0815 C26H16O8+ -5.37
  457.1265 C27H21O7+ -3.65
  459.106 C26H19O8+ -3.11
  467.111 C28H19O7+ -3.25
  475.0996 C26H19O9+ -5.76
  485.1211 C28H21O8+ -4.08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  383.055 5441735.5 122
  384.0628 1587155.125 34
  396.0628 1810164.5 40
  397.0707 2206763.75 49
  399.0863 1418596.0 31
  400.0577 2564143.0 57
  401.0656 2479642.0 55
  411.0863 1643520.25 36
  412.0577 1860070.75 41
  413.0589 2068554.625 45
  415.0812 44091928.0 999
  425.102 4071796.5 91
  426.0688 1501047.375 33
  427.0812 3863727.5 86
  429.0969 4870188.0 109
  429.1388 1562792.875 34
  441.0605 3246330.25 72
  441.0969 2117488.25 47
  443.0761 5325186.5 119
  443.1178 2506081.25 55
  452.089 1597944.0 35
  453.0969 3203811.75 71
  456.084 2106071.5 46
  457.1282 2447042.25 54
  459.1074 3752133.0 84
  467.1125 2506625.5 55
  475.1023 1866426.125 41
  485.1231 7590311.0 171
//