MassBank Record: AC000522



 iso-Roridine E; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000522
RECORD_TITLE: iso-Roridine E; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 113.0594 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-4900000000-f0b9a00de49fa7126d29 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 71.0496 C4H7O1+ 6.39 83.0494 C5H7O1+ 3.06 85.065 C5H9O1+ 2.37 95.0492 C6H7O1+ 0.57 105.0698 C8H9+ -0.84 109.0646 C7H9O1+ -1.82 113.0594 C6H9O2+ -2.72 137.059 C8H9O2+ -5.17 141.0539 C7H9O3+ -5.09 159.0796 C11H11O1+ -5.34 185.1314 C14H17+ -5.92 187.1106 C13H15O1+ -6.17 231.1367 C15H19O2+ -5.49 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 67.0542 2559797.75 113 71.0491 1346962.125 59 83.0491 2896678.0 128 85.0648 2147251.5 94 95.0491 7599628.5 337 105.0699 826218.75 35 109.0648 886829.1875 38 113.0597 22437766.0 999 137.0597 3968947.5 175 141.0546 800755.8125 34 159.0804 829135.4375 35 185.1325 880697.3125 38 187.1118 1032534.8125 45 231.138 2142732.75 94 //

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