MassBank Record: AC000754



 Verruculogen; 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: AC000754
RECORD_TITLE: Verruculogen; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE) AC$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 3.77 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 198.0911 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-1694000000-9c0df8887972d6872e14 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 70.0658 C4H8N1+ 9.53 125.071 C6H9N2O1+ 0.5 141.0657 C6H9N2O2+ -1.05 148.0756 C9H10N1O1+ -0.63 153.0655 C7H9N2O2+ -2.27 154.0497 C7H8N1O3+ -1.05 160.0756 C10H10N1O1+ -0.59 169.0608 C7H9N2O3+ 0.25 172.0755 C11H10N1O1+ -1.13 174.0911 C11H12N1O1+ -1.41 176.0701 C10H10N1O2+ -2.86 184.076 C12H10N1O1+ 1.66 188.0703 C11H10N1O2+ -1.62 189.1016 C11H13N2O1+ -3.39 190.0863 C11H12N1O2+ 0.23 191.0575 C10H9N1O3+ -0.98 192.0614 C5H10N3O5+ -0.39 197.0833 C13H11N1O1+ -1.12 198.0911 C13H12N1O1+ -1.24 199.086 C12H11N2O1+ -2.96 200.0705 C12H10N1O2+ -0.52 200.1069 C13H14N1O1+ -0.49 201.0788 C12H11N1O2+ 1.84 202.0507 C11H8N1O3+ 4.15 202.0857 C12H12N1O2+ -2.75 202.1222 C13H16N1O1+ -2.23 210.091 C14H12N1O1+ -1.65 211.0851 C10H13N1O4+ 5.68 212.1068 C14H14N1O1+ -0.93 213.0647 C12H9N2O2+ -5.39 217.0968 C12H13N2O2+ -1.62 227.0807 C13H11N2O2+ -3.52 228.1026 C14H14N1O2+ 3.03 230.0836 C16H10N2+ -1.1 230.1171 C14H16N1O2+ -2.0 231.0768 C12H11N2O3+ 1.69 240.1015 C15H14N1O2+ -1.7 241.0603 C13H9N2O3+ -1.9 242.1172 C15H16N1O2+ -1.49 245.091 C13H13N2O3+ -4.33 253.096 C15H13N2O2+ -4.55 255.076 C14H11N2O3+ -1.61 259.0708 C13H11N2O4+ -2.01 267.1122 C16H15N2O2+ -2.26 273.0865 C14H13N2O4+ -1.73 281.0912 C16H13N2O3+ -3.07 285.1225 C16H17N2O3+ -3.04 294.1237 C17H16N3O2+ 0.0 295.1047 C14H17N1O6+ -1.1 296.1381 C17H18N3O2+ -4.23 297.1219 C14H19N1O6+ 4.11 303.1333 C16H19N2O4+ -2.07 306.1231 C18H16N3O2+ -1.96 310.1177 C17H16N3O3+ -2.93 313.1174 C17H17N2O4+ -2.8 321.1061 C15H17N2O6+ -6.22 322.1126 C22H14N2O1+ 7.86 323.1258 C18H17N3O3+ -1.97 324.1335 C18H18N3O3+ -2.35 338.1123 C18H16N3O4+ -3.61 352.1284 C19H18N3O4+ -2.19 370.1391 C19H20N3O5+ -1.71 372.1183 C18H18N3O6+ -1.86 379.0436 C18H9N3O7+ 0.35 397.0555 C23H11N1O6+ -6.47 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 70.0651 713812.9375 726 125.0709 41639.18359375 41 141.0658 48022.5 47 148.0757 48402.80078125 48 153.0658 69546.265625 69 154.0499 32928.0703125 32 160.0757 76437.71875 76 169.0608 54181.0546875 54 172.0757 132201.09375 133 174.0913 110522.3359375 111 176.0706 79821.0625 80 184.0757 67495.4921875 67 188.0706 102609.90625 103 189.1022 39252.82421875 39 190.0863 35251.12890625 34 191.0577 61467.25390625 61 192.0615 38170.23828125 37 197.0835 60543.51171875 60 198.0913 980568.1875 999 199.0866 384762.4375 391 200.0706 68538.046875 68 200.107 60632.05859375 60 201.0784 42042.42578125 41 202.0499 35830.3984375 35 202.0863 168878.34375 171 202.1226 186981.71875 189 210.0913 76339.609375 76 211.0839 58198.015625 58 212.107 40167.4765625 39 213.0658 96767.3984375 97 217.0972 92077.21875 92 227.0815 428496.625 435 228.1019 68379.3984375 68 230.0839 35820.3203125 35 230.1176 251508.984375 255 231.0764 34318.56640625 33 240.1019 207774.75 210 241.0608 76043.7109375 76 242.1176 73294.0859375 73 245.0921 87709.234375 88 253.0972 53112.8359375 53 255.0764 590433.75 601 259.0713 129313.5703125 130 267.1128 111169.7421875 112 273.087 53290.140625 53 281.0921 42501.51953125 42 285.1234 52222.44921875 52 294.1237 32226.841796875 31 295.105 103164.0234375 104 296.1394 92062.609375 92 297.1207 39668.05859375 39 303.1339 39017.58984375 38 306.1237 61283.5078125 61 310.1186 232633.28125 236 313.1183 112513.1953125 113 321.1081 37911.71484375 37 322.1101 86323.0078125 87 323.1264 189689.5 192 324.1343 225990.65625 229 338.1135 79616.59375 80 352.1292 288786.78125 293 370.1397 256810.078125 260 372.119 55509.7421875 55 379.0435 59670.7109375 59 397.0581 47179.60546875 47 //

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