MassBank Record: AC000541



 Cercosporin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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