MassBank Record: AC000264



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

ACCESSION: AC000264
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, J. David Miller, 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$NAME: Verrucarin J CH$NAME: Muconomycin B CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C27H32O8 CH$EXACT_MASS: 484.20971 CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCOC(=O)/C=C/C=C/C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)\C CH$IUPAC: InChI=1S/C27H32O8/c1-17-8-10-26-15-32-24(30)13-18(2)9-11-31-22(28)6-4-5-7-23(29)35-19-14-21(34-20(26)12-17)27(16-33-27)25(19,26)3/h4-7,12-13,19-21H,8-11,14-16H2,1-3H3/b6-4+,7-5+,18-13+/t19-,20-,21-,25-,26-,27+/m1/s1 CH$LINK: INCHIKEY GXCGYHWSYNQVHU-UGAPSZEOSA-N CH$LINK: CAS 4643-58-7 CH$LINK: PUBCHEM CID:6437363 CH$LINK: CHEMSPIDER 10210057 CH$LINK: KNAPSACK C00012672
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$CHROMATOGRAPHY: RETENTION_TIME 3.97 AC$CHROMATOGRAPHY: NAPS_RTI 1400 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 507.1967 MS$FOCUSED_ION: PRECURSOR_M/Z 507.1984 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$SPLASH: splash10-0a4i-0000090000-0a326a8035226e1165a7 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 135.041 C6H8O2Na1+ -4.83 507.1967 C27H32O8Na1+ -4.41 PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 135.0417 3788504.75 31 507.1989 116457328.0 999 //

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