MassBank Record: AC000755



 Verruculogen; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000755
RECORD_TITLE: Verruculogen; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Megan J. Kelman, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Penicillium amphipolaria

CH$NAME: Verruculogen CH$NAME: TR toxin CH$NAME: (5R,10S,10aR,14aS,15bS)-10,10a-dihydroxy-6-methoxy-2,2-dimethyl-5-(2-methylprop-1-en-1-yl)-1,10,10a,14,14a,15b-hexahydro-12H-3,4-dioxa-5a,11a,15a-triazacycloocta[1,2,3-lm]indeno[5,6-b]fluorene-11,15(2H,13H)-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C27H33N3O7 CH$EXACT_MASS: 511.23184 CH$SMILES: CC(=C[C@@H]1N2C3=C(C=CC(=C3)OC)C4=C2[C@H](CC(OO1)(C)C)N5C(=O)[C@@H]6CCCN6C(=O)[C@@]5([C@H]4O)O)C CH$IUPAC: InChI=1S/C27H33N3O7/c1-14(2)11-20-29-18-12-15(35-5)8-9-16(18)21-22(29)19(13-26(3,4)37-36-20)30-24(32)17-7-6-10-28(17)25(33)27(30,34)23(21)31/h8-9,11-12,17,19-20,23,31,34H,6-7,10,13H2,1-5H3/t17-,19-,20+,23-,27+/m0/s1 CH$LINK: INCHIKEY LRXYHMMJJCTUMY-GWXUGYLUSA-N CH$LINK: PUBCHEM CID:13887805 CH$LINK: CHEMSPIDER 10405461 CH$LINK: KNAPSACK C00011299 CH$LINK: COMPTOX DTXSID30894030
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE) AC$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 3.77 AC$CHROMATOGRAPHY: NAPS_RTI 1288 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 70.0658 MS$FOCUSED_ION: PRECURSOR_M/Z 512.2386 MS$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: splash10-006t-2790000000-00c07a02bed9340e8d69 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 70.0658 C4H8N1+ 9.53 98.0605 C5H8N1O1+ 4.67 125.071 C6H9N2O1+ 0.5 126.0549 C6H8N1O2+ -0.41 141.0655 C6H9N2O2+ -2.47 148.0755 C9H10N1O1+ -1.31 153.0656 C7H9N2O2+ -1.62 158.06 C10H8N1O1+ -0.27 160.0755 C10H10N1O1+ -1.21 172.0754 C11H10N1O1+ -1.71 174.0912 C11H12N1O1+ -0.84 176.0701 C10H10N1O2+ -2.86 183.0674 C12H9N1O1+ -2.56 184.0757 C12H10N1O1+ 0.03 186.0547 C11H8N1O2+ -1.35 188.0702 C11H10N1O2+ -2.15 189.1018 C11H13N2O1+ -2.34 191.0576 C10H9N1O3+ -0.46 197.0838 C13H11N1O1+ 1.42 198.0912 C13H12N1O1+ -0.74 199.0861 C12H11N2O1+ -2.46 200.0704 C12H10N1O2+ -1.02 200.1071 C13H14N1O1+ 0.51 202.0499 C11H8N1O3+ 0.19 202.0862 C12H12N1O2+ -0.28 202.1223 C13H16N1O1+ -1.73 209.0699 C13H9N2O1+ -4.96 210.0915 C14H12N1O1+ 0.73 211.0849 C10H13N1O4+ 4.73 212.1078 C14H14N1O1+ 3.78 213.0647 C12H9N2O2+ -5.39 215.0794 C9H13N1O5+ 2.73 217.0969 C12H13N2O2+ -1.16 227.0808 C13H11N2O2+ -3.08 228.1032 C14H14N1O2+ 5.66 230.1171 C14H16N1O2+ -2.0 231.076 C12H11N2O3+ -1.77 239.0802 C14H11N2O2+ -5.44 240.1016 C15H14N1O2+ -1.28 241.0599 C13H9N2O3+ -3.56 243.0767 C13H11N2O3+ 1.19 245.0917 C13H13N2O3+ -1.48 252.0893 C15H12N2O2+ -0.1 253.0953 C12H15N1O5+ 3.3 255.0761 C14H11N2O3+ -1.22 259.0709 C13H11N2O4+ -1.62 267.1124 C16H15N2O2+ -1.51 279.112 C17H15N2O2+ -2.88 283.0595 C16H11O5+ -2.08 295.1346 C22H17N1+ -3.27 296.1387 C17H18N3O2+ -2.2 310.1183 C17H16N3O3+ -1.0 322.1113 C22H14N2O1+ 3.82 323.1261 C18H17N3O3+ -1.04 324.1324 C15H20N2O6+ 2.55 352.1301 C21H20O5+ -1.2 379.0443 C18H9N3O7+ 2.19 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 70.0651 1171716.0 999 98.06 44476.671875 36 125.0709 53326.234375 44 126.055 60052.85546875 50 141.0658 78905.1953125 66 148.0757 93078.25 78 153.0658 91157.6953125 76 158.06 48630.27734375 40 160.0757 136139.5 115 172.0757 176542.5625 149 174.0913 172042.359375 145 176.0706 101882.421875 85 183.0679 67201.296875 56 184.0757 114130.546875 96 186.055 58826.265625 49 188.0706 119559.40625 101 189.1022 64291.41015625 53 191.0577 51916.03125 43 197.0835 79568.2265625 66 198.0913 866562.0625 738 199.0866 800160.875 681 200.0706 116683.4921875 98 200.107 67249.671875 56 202.0499 38596.30078125 31 202.0863 121556.8828125 102 202.1226 210597.828125 178 209.0709 59569.26953125 49 210.0913 77896.2578125 65 211.0839 78703.7421875 66 212.107 52594.3046875 43 213.0658 232721.609375 197 215.0788 60591.62890625 50 217.0972 86518.390625 72 227.0815 660501.875 562 228.1019 57607.4296875 48 230.1176 157955.34375 133 231.0764 117818.5703125 99 239.0815 46893.23046875 39 240.1019 209265.3125 177 241.0608 87167.703125 73 243.0764 40001.37890625 33 245.0921 90052.03125 75 252.0893 68964.5 57 253.0945 77041.8125 64 255.0764 443403.03125 377 259.0713 175514.8125 148 267.1128 127967.21875 108 279.1128 50548.91796875 42 283.0601 56781.25 47 295.1356 48020.5234375 39 296.1394 51955.51953125 43 310.1186 113640.0234375 95 322.1101 45972.0234375 38 323.1264 79527.828125 66 324.1316 59193.09765625 49 352.1305 44691.75390625 37 379.0435 45450.1953125 37 //

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