MassBank Record: AC000523



 iso-Roridine E; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000523
RECORD_TITLE: iso-Roridine E; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35(NCE) AC$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-6900000000-f4fba4122d8f8ceed9a5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 71.0496 C4H7O1+ 6.39 81.0702 C6H9+ 3.85 83.0494 C5H7O1+ 3.06 85.065 C5H9O1+ 2.37 93.07 C7H9+ 1.2 95.0492 C6H7O1+ 0.57 105.0698 C8H9+ -0.84 109.0646 C7H9O1+ -1.82 113.0595 C6H9O2+ -1.84 119.0488 C8H7O1+ -2.91 131.085 C10H11+ -4.12 137.059 C8H9O2+ -5.17 141.0539 C7H9O3+ -5.09 143.0848 C11H11+ -5.17 157.1004 C12H13+ -5.04 159.0797 C11H11O1+ -4.71 159.116 C12H15+ -5.3 185.1315 C14H17+ -5.38 187.1107 C13H15O1+ -5.63 231.1367 C15H19O2+ -5.49 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 67.0542 4640474.5 200 71.0491 2431005.0 104 81.0699 1005383.5625 42 83.0491 3910640.75 168 85.0648 3520280.5 151 93.0699 856269.75 36 95.0491 10876103.0 470 105.0699 1379538.375 58 109.0648 1275878.625 54 113.0597 23079026.0 999 119.0491 951868.125 40 131.0855 870580.3125 36 137.0597 3543060.5 152 141.0546 962544.75 40 143.0855 849774.4375 35 157.1012 781558.8125 32 159.0804 1044961.375 44 159.1168 846637.1875 35 185.1325 1030165.625 43 187.1118 1108284.0 47 231.138 1371677.25 58 //

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