MassBank Record: AC000563



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

ACCESSION: AC000563
RECORD_TITLE: Roridin A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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 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$CHROMATOGRAPHY: RETENTION_TIME 3.46 AC$CHROMATOGRAPHY: NAPS_RTI 1106 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 279.1193 MS$FOCUSED_ION: PRECURSOR_M/Z 555.2559 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0059-3920000000-bc6630872dd758167651 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0548 C5H7+ 8.41 69.034 C4H5O1+ 7.33 69.0704 C5H9+ 7.41 79.0547 C6H7+ 5.87 81.0702 C6H9+ 3.85 91.0544 C7H7+ 1.8 93.0701 C7H9+ 2.28 95.0493 C6H7O1+ 1.62 95.0857 C7H11+ 1.68 105.0699 C8H9+ 0.11 107.0494 C7H7O1+ 2.37 107.0855 C8H11+ -0.37 109.0645 C7H9O1+ -2.73 109.1009 C8H13+ -2.68 117.0698 C9H9+ -0.75 119.0853 C9H11+ -2.02 121.0647 C8H9O1+ -0.81 121.1009 C9H13+ -2.41 123.0802 C8H11O1+ -2.03 125.057 C5H10O2Na1+ -2.43 128.0617 C10H8+ -2.83 129.0695 C10H9+ -3.01 131.0851 C10H11+ -3.36 133.0641 C9H9O1+ -5.25 133.1007 C10H13+ -3.7 135.0802 C9H11O1+ -1.85 142.078 C11H10+ 2.01 143.085 C11H11+ -3.77 144.0929 C11H12+ -3.23 145.1007 C11H13+ -3.39 147.0798 C10H11O1+ -4.42 147.1164 C11H15+ -3.02 149.0956 C10H13O1+ -3.37 153.0515 C6H10O3Na1+ -4.67 155.0849 C12H11+ -4.13 156.0931 C12H12+ -1.7 157.1006 C12H13+ -3.77 159.1162 C12H15+ -4.05 161.0953 C11H13O1+ -4.98 161.1319 C12H17+ -3.7 162.1038 C11H14O1+ -0.79 169.1008 C13H13+ -2.32 170.1087 C13H14+ -1.87 171.0623 C6H12O4Na1+ -2.78 171.1163 C13H15+ -3.18 173.1317 C13H17+ -4.6 175.1113 C12H15O1+ -2.59 175.1474 C13H19+ -4.27 177.0515 C8H10O3Na1+ -4.03 177.0898 C9H14O2Na1+ 6.73 180.0924 C14H12+ -5.36 185.1316 C14H17+ -4.84 187.111 C13H15O1+ -4.03 189.1268 C13H17O1+ -3.2 195.0622 C8H12O4Na1+ -2.95 203.1424 C14H19O1+ -3.24 231.1372 C15H19O2+ -3.32 263.1244 C13H20O4Na1+ -3.74 279.1193 C13H20O5Na1+ -3.56 325.1243 C14H22O7Na1+ -4.51 555.2549 C29H40O9Na1+ -2.8 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 67.0542 934106.0625 293 69.0335 158689.09375 49 69.0699 127206.3203125 39 79.0542 886863.4375 278 81.0699 1384902.625 436 91.0542 841535.8125 264 93.0699 1269573.125 399 95.0491 2571848.0 810 95.0855 1112126.0 349 105.0699 1859870.5 585 107.0491 190346.9375 59 107.0855 649665.75 204 109.0648 382647.3125 119 109.1012 188598.125 58 117.0699 371756.875 116 119.0855 1882201.5 593 121.0648 523834.09375 164 121.1012 360502.78125 112 123.0804 383798.25 120 125.0573 201586.515625 62 128.0621 163978.125 50 129.0699 305524.6875 95 131.0855 1251766.25 394 133.0648 136981.671875 42 133.1012 786566.5625 247 135.0804 404197.25 126 142.0777 236373.28125 73 143.0855 860609.1875 270 144.0934 129399.7578125 39 145.1012 687994.4375 216 147.0804 431091.53125 135 147.1168 420180.9375 131 149.0961 834624.9375 262 153.0522 499328.09375 156 155.0855 125846.0 38 156.0934 186412.8125 57 157.1012 648056.1875 203 159.1168 814358.125 256 161.0961 441133.625 138 161.1325 206237.6875 64 162.1039 165027.359375 51 169.1012 135375.015625 41 170.109 228390.875 71 171.0628 1250046.125 393 171.1168 201316.78125 62 173.1325 192359.0625 59 175.1118 192061.15625 59 175.1481 327050.65625 102 177.0522 3057542.0 963 177.0886 287575.78125 89 180.0934 106425.7421875 32 185.1325 315313.875 98 187.1118 134606.34375 41 189.1274 214091.96875 66 195.0628 136915.34375 42 203.1431 203370.859375 63 231.138 1696355.5 534 263.1254 177510.203125 55 279.1203 3168471.5 999 325.1258 1612632.875 507 555.2565 841603.875 264 //

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