MassBank Record: AC000259



 Verrucarin J; 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: AC000259
RECORD_TITLE: Verrucarin J; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
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$FOCUSED_ION: BASE_PEAK 113.0594 MS$FOCUSED_ION: PRECURSOR_M/Z 485.2164 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$SPLASH: splash10-01ow-7967000000-f2cf4cd97d9b267954b6 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 95.0492 C6H7O1+ 0.57 97.0284 C5H5O2+ -0.04 105.0697 C8H9+ -1.79 113.0594 C6H9O2+ -2.72 125.0228 C6H5O3+ -4.11 185.1315 C14H17+ -5.38 187.1107 C13H15O1+ -5.63 201.1263 C14H17O1+ -5.5 203.142 C14H19O1+ -5.21 213.1263 C15H17O1+ -5.19 231.1367 C15H19O2+ -5.49 249.1472 C15H21O3+ -5.34 343.1885 C21H27O4+ -5.52 373.1626 C21H25O6+ -5.26 485.2144 C27H33O8+ -5.34 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 67.0542 2924067.0 59 95.0491 44006880.0 912 97.0284 3294629.0 67 105.0699 1716740.0 34 113.0597 48184252.0 999 125.0233 2459902.0 50 185.1325 3356144.0 68 187.1118 3529726.5 72 201.1274 1844818.75 37 203.1431 2317650.5 47 213.1274 3702559.0 75 231.138 24403106.0 505 249.1485 8394693.0 173 343.1904 44165448.0 915 373.1646 3016648.75 61 485.217 4925846.0 101 //

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