MassBank Record: AC000557



 Roridin A; 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: AC000557
RECORD_TITLE: Roridin A; 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$NAME: Roridin A CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H40O9 CH$EXACT_MASS: 532.26723 CH$SMILES: C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O CH$IUPAC: InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1 CH$LINK: INCHIKEY NSFWWJIQIKBZMJ-PAGWOCKZSA-N CH$LINK: CAS 14729-29-4 CH$LINK: PUBCHEM CID:9915017 CH$LINK: CHEMSPIDER 10292586 CH$LINK: KNAPSACK C00003179 CH$LINK: COMPTOX DTXSID00891839
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$CHROMATOGRAPHY: RETENTION_TIME 3.46 AC$CHROMATOGRAPHY: NAPS_RTI 1106 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 231.1367 MS$FOCUSED_ION: PRECURSOR_M/Z 533.274 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$SPLASH: splash10-001r-2930000000-7360b15504a07849bb03 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0545 C6H7+ 3.34 81.0702 C6H9+ 3.85 85.065 C5H9O1+ 2.37 91.0542 C7H7+ -0.4 93.0699 C7H9+ 0.13 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 97.0648 C6H9O1+ 0.02 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 109.0646 C7H9O1+ -1.82 111.0802 C7H11O1+ -2.25 119.0488 C8H7O1+ -2.91 119.0851 C9H11+ -3.69 121.0644 C8H9O1+ -3.29 123.08 C8H11O1+ -3.66 125.0592 C7H9O2+ -4.06 127.0749 C7H11O2+ -3.62 131.0699 C6H11O3+ -2.82 131.0849 C10H11+ -4.88 133.1006 C10H13+ -4.45 137.0591 C8H9O2+ -4.44 139.0747 C8H11O2+ -4.75 141.0903 C8H13O2+ -5.05 143.0848 C11H11+ -5.17 145.1005 C11H13+ -4.77 147.116 C11H15+ -5.74 149.0954 C10H13O1+ -4.71 157.1003 C12H13+ -5.68 159.116 C12H15+ -5.3 161.0952 C11H13O1+ -5.6 163.1108 C11H15O1+ -5.85 169.1003 C13H13+ -5.27 171.1158 C13H15+ -6.1 173.1315 C13H17+ -5.75 175.1108 C12H15O1+ -5.45 175.1468 C13H19+ -7.7 183.1159 C14H15+ -5.16 185.1315 C14H17+ -5.38 187.1107 C13H15O1+ -5.63 189.1264 C13H17O1+ -5.32 193.1214 C12H17O2+ -4.74 195.1158 C15H15+ -5.35 201.1264 C14H17O1+ -5.0 203.142 C14H19O1+ -5.21 213.1262 C15H17O1+ -5.66 219.1368 C14H19O2+ -5.33 231.1367 C15H19O2+ -5.49 249.1471 C15H21O3+ -5.74 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 79.0542 351846.3125 38 81.0699 4360397.5 487 85.0648 6117300.0 684 91.0542 295442.0625 32 93.0699 1513122.375 168 95.0491 1186128.875 131 95.0855 870868.9375 96 97.0648 324020.71875 35 105.0699 3228355.25 360 107.0855 3295699.25 368 109.0648 2618807.0 292 111.0804 325513.625 35 119.0491 293639.5625 31 119.0855 661041.6875 73 121.0648 837446.25 92 123.0804 3380111.25 377 125.0597 1626178.125 181 127.0754 363015.28125 39 131.0703 340690.75 37 131.0855 976526.4375 108 133.1012 3589625.25 401 137.0597 1722900.25 192 139.0754 390929.375 42 141.091 491622.78125 54 143.0855 1818568.0 202 145.1012 1006366.5625 111 147.1168 711387.1875 78 149.0961 307918.1875 33 157.1012 1675054.25 186 159.1168 1023656.0 113 161.0961 2103944.0 234 163.1118 626421.125 69 169.1012 691412.0625 76 171.1168 1009819.25 112 173.1325 481502.1875 52 175.1118 1340152.25 149 175.1481 303012.5625 32 183.1168 707079.75 78 185.1325 3842636.0 429 187.1118 559062.4375 61 189.1274 1293637.875 144 193.1223 5177399.0 579 195.1168 2274651.75 253 201.1274 1847585.625 206 203.1431 1969189.625 219 213.1274 2341527.5 261 219.138 637848.625 70 231.138 8920468.0 999 249.1485 6045123.5 676 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)