ACCESSION: MSBNK-AAFC-AC000541
RECORD_TITLE: Cercosporin; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$SPLASH: splash10-00kr-0000920000-96c97d6be2e650ac164d
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  383.0521 C23H11O6+ -7.57
  415.0794 C24H15O7+ -4.37
  425.1012 C26H17O6+ -1.78
  427.0795 C25H15O7+ -4.01
  429.0931 C25H17O7+ -8.78
  429.1342 C26H21O6+ 2.19
  441.0988 C26H17O7+ 4.38
  453.0951 C27H17O7+ -3.9
  457.1327 C27H21O7+ 9.91
  459.1055 C26H19O8+ -4.2
  467.1106 C28H19O7+ -4.11
  469.1291 C28H21O7+ 1.98
  475.0998 C26H19O9+ -5.34
  485.1212 C28H21O8+ -3.88
  499.1366 C29H23O8+ -4.27
  503.1315 C28H23O9+ -4.26
  517.1473 C29H25O9+ -3.86
  535.1577 C29H27O10+ -4.03
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  383.055 1764864.125 31
  415.0812 54919060.0 999
  425.102 6474376.0 116
  427.0812 4190751.25 75
  429.0969 4988277.0 89
  429.1333 4476933.5 80
  441.0969 3835850.25 68
  443.0641 8698973.0 157
  443.1197 2667845.25 47
  453.0969 4649747.5 83
  457.1282 9319097.0 168
  459.1074 5810588.0 104
  467.1125 5666359.5 102
  469.1282 1865813.875 32
  475.1023 4917475.5 88
  485.1231 29290268.0 532
  499.1387 6980653.0 126
  503.1336 7978413.0 144
  517.1493 5272069.5 94
  535.1599 34407420.0 625
//