MassBank Record: AC000524



 iso-Roridine E; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000524
RECORD_TITLE: iso-Roridine E; LC-ESI-ITFT; MS2; CE: 50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE) AC$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 95.0493 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: splash10-029t-9200000000-4b88a9ee51a18a9bf4cf PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0548 C5H7+ 8.41 79.0548 C6H7+ 7.13 81.0706 C6H9+ 8.78 83.0495 C5H7O1+ 4.26 85.0654 C5H9O1+ 7.08 91.0545 C7H7+ 2.9 95.0493 C6H7O1+ 1.62 105.0706 C8H9+ 6.78 113.0597 C6H9O2+ -0.07 137.0594 C8H9O2+ -2.25 159.0806 C11H11O1+ 0.94 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 55.0187 2847.754638671875 41 56.8596 2604.976318359375 38 57.0708 3194.757080078125 46 66.1009 3067.06884765625 45 67.0542 56212.94140625 843 67.0579 3691.526611328125 54 69.0342 3129.07958984375 46 70.1588 2837.75390625 41 71.0499 16921.705078125 253 79.0542 4597.5205078125 68 81.0699 12760.330078125 190 83.0491 22227.283203125 332 85.0648 20543.64453125 307 88.856 2887.034423828125 42 89.3873 2633.29931640625 38 91.0542 3684.98876953125 54 95.0491 66563.5234375 999 105.0699 4965.2060546875 73 110.7157 2650.423828125 38 111.9387 2957.896240234375 43 113.0597 48246.78125 723 113.0661 2710.370361328125 39 120.8829 3074.91357421875 45 121.4984 2846.156494140625 41 137.0597 3385.6552734375 49 159.0804 4980.69970703125 73 208.7204 3308.44091796875 48 233.501 3269.172607421875 48 316.405 4273.89208984375 63 337.8839 3014.339111328125 44 399.5877 3554.5703125 52 //

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