MassBank Record: AC000558



 Roridin A; 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: AC000558
RECORD_TITLE: Roridin A; 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$NAME: Roridin A CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.46 AC$CHROMATOGRAPHY: NAPS_RTI 1106 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 85.065 MS$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$SPLASH: splash10-0540-2920000000-01a5d69dae43d346fbe0 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 79.0545 C6H7+ 3.34 81.0702 C6H9+ 3.85 85.065 C5H9O1+ 2.37 91.0543 C7H7+ 0.7 93.07 C7H9+ 1.2 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 97.0648 C6H9O1+ 0.02 105.0698 C8H9+ -0.84 107.0491 C7H7O1+ -0.43 107.0854 C8H11+ -1.31 109.0646 C7H9O1+ -1.82 111.0803 C7H11O1+ -1.35 117.0695 C9H9+ -3.31 119.0488 C8H7O1+ -2.91 119.0852 C9H11+ -2.86 121.0644 C8H9O1+ -3.29 121.1007 C9H13+ -4.06 123.08 C8H11O1+ -3.66 125.0592 C7H9O2+ -4.06 127.0749 C7H11O2+ -3.62 129.0694 C10H9+ -3.78 131.0701 C6H11O3+ -1.3 131.0849 C10H11+ -4.88 133.0645 C9H9O1+ -2.24 133.1006 C10H13+ -4.45 135.0799 C9H11O1+ -4.07 135.1163 C10H15+ -4.03 137.0591 C8H9O2+ -4.44 139.0748 C8H11O2+ -4.03 141.0903 C8H13O2+ -5.05 143.0849 C11H11+ -4.47 145.1005 C11H13+ -4.77 147.0797 C10H11O1+ -5.1 147.1161 C11H15+ -5.06 149.0953 C10H13O1+ -5.38 157.1004 C12H13+ -5.04 159.08 C11H11O1+ -2.83 159.116 C12H15+ -5.3 161.0953 C11H13O1+ -4.98 161.1316 C12H17+ -5.56 163.1109 C11H15O1+ -5.24 165.0692 C13H9+ -4.17 169.1003 C13H13+ -5.27 170.1079 C13H14+ -6.57 171.1159 C13H15+ -5.52 173.0956 C12H13O1+ -2.9 173.1315 C13H17+ -5.75 175.1109 C12H15O1+ -4.88 175.1468 C13H19+ -7.7 180.0924 C14H12+ -5.36 183.1159 C14H15+ -5.16 185.1315 C14H17+ -5.38 187.1108 C13H15O1+ -5.1 189.1264 C13H17O1+ -5.32 193.1214 C12H17O2+ -4.74 195.1159 C15H15+ -4.84 201.1264 C14H17O1+ -5.0 203.1421 C14H19O1+ -4.72 213.1263 C15H17O1+ -5.19 219.1368 C14H19O2+ -5.33 231.1368 C15H19O2+ -5.05 249.1472 C15H21O3+ -5.34 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 67.0542 264124.65625 42 79.0542 544793.5 88 81.0699 5709634.0 940 85.0648 6062222.5 999 91.0542 407824.09375 66 93.0699 1948488.0 320 95.0491 1515664.375 249 95.0855 1096899.25 179 97.0648 426099.84375 69 105.0699 4048493.5 666 107.0491 286880.96875 46 107.0855 3732757.75 614 109.0648 2784453.75 458 111.0804 349480.84375 56 117.0699 260357.421875 41 119.0491 409440.96875 66 119.0855 887424.5 145 121.0648 982665.75 161 121.1012 248445.90625 39 123.0804 4116922.25 678 125.0597 1531628.375 251 127.0754 240073.8125 38 129.0699 311809.34375 50 131.0703 333343.65625 53 131.0855 1194496.125 196 133.0648 261648.109375 42 133.1012 3893932.0 641 135.0804 349436.15625 56 135.1168 261706.65625 42 137.0597 1231428.625 202 139.0754 469812.9375 76 141.091 443715.375 72 143.0855 2256401.25 371 145.1012 1302857.875 213 147.0804 283511.3125 45 147.1168 1041340.3125 170 149.0961 357558.0625 57 157.1012 2179678.25 358 159.0804 200257.4375 32 159.1168 1210757.875 198 161.0961 2421532.5 398 161.1325 362714.5 58 163.1118 614337.8125 100 165.0699 229011.71875 36 169.1012 739450.625 120 170.109 256135.0 41 171.1168 1113319.375 182 173.0961 241030.421875 38 173.1325 625751.6875 102 175.1118 1511428.625 248 175.1481 272913.3125 44 180.0934 396331.5 64 183.1168 934694.125 153 185.1325 3448283.5 567 187.1118 570629.0 93 189.1274 1329427.625 218 193.1223 3509273.0 577 195.1168 2147107.5 353 201.1274 1772619.375 291 203.1431 1626928.625 267 213.1274 1897345.375 311 219.138 352624.5 57 231.138 6052766.5 997 249.1485 2714611.0 446 //

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