MassBank Record: AC000521



 iso-Roridine E; 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: AC000521
RECORD_TITLE: iso-Roridine E; 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$NAME: iso-Roridine E CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H38O8 CH$EXACT_MASS: 514.25667 CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C(/CCO[C@@H](/C=C/C=C\C(=O)O[C@H]4[C@]3([C@]5(CO5)[C@@H](C4)O2)C)[C@H](C)O)\C CH$IUPAC: InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21-,22+,23+,24+,27+,28+,29-/m0/s1 CH$LINK: INCHIKEY KEEQQEKLEZRLDS-JULYGXFESA-N CH$LINK: CAS 64726-84-7 CH$LINK: PUBCHEM CID:5458516 CH$LINK: CHEMSPIDER 16737424 CH$LINK: KNAPSACK C00018149
AC$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 3.78 AC$CHROMATOGRAPHY: NAPS_RTI 1294 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 113.0595 MS$FOCUSED_ION: PRECURSOR_M/Z 515.2634 MS$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: splash10-03di-2912000000-720f7c783ead5abdafea PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 83.0494 C5H7O1+ 3.06 85.065 C5H9O1+ 2.37 95.0492 C6H7O1+ 0.57 113.0595 C6H9O2+ -1.84 137.059 C8H9O2+ -5.17 185.1315 C14H17+ -5.38 187.1107 C13H15O1+ -5.63 195.1006 C11H15O3+ -4.99 231.1367 C15H19O2+ -5.49 331.1887 C20H27O4+ -5.12 361.1989 C21H29O5+ -5.7 515.2617 C29H39O8+ -4.36 PK$NUM_PEAK: 13 PK$PEAK: m/z int. rel.int. 67.0542 523137.5625 33 83.0491 1094154.75 70 85.0648 560539.25 35 95.0491 2817601.25 182 113.0597 15385582.0 999 137.0597 3618726.5 234 185.1325 507691.0 31 187.1118 686787.75 43 195.1016 1155378.625 74 231.138 3495923.5 226 331.1904 647777.9375 41 361.201 4801863.5 311 515.2639 2326670.25 150 //

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