MassBank Record: AC000756



 Verruculogen; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000756
RECORD_TITLE: Verruculogen; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55(NCE) AC$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: splash10-007k-3940000000-5aa6ab8a18b0f5007721 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 70.0658 C4H8N1+ 9.53 98.0604 C5H8N1O1+ 3.65 125.0709 C6H9N2O1+ -0.3 141.066 C6H9N2O2+ 1.08 146.0594 C9H8N1O1+ -4.4 147.0677 C9H9N1O1+ -1.14 148.0754 C9H10N1O1+ -1.99 153.0657 C7H9N2O2+ -0.97 156.0679 C10H8N2+ -1.94 158.0597 C10H8N1O1+ -2.16 159.0674 C10H9N1O1+ -2.94 160.0755 C10H10N1O1+ -1.21 167.072 C12H9N1+ -5.73 172.0754 C11H10N1O1+ -1.71 173.0833 C11H11N1O1+ -1.27 174.0913 C11H12N1O1+ -0.26 176.0705 C10H10N1O2+ -0.59 182.0597 C12H8N1O1+ -1.88 183.0678 C12H9N1O1+ -0.37 184.0626 C11H8N2O1+ -2.78 184.076 C12H10N1O1+ 1.66 185.0697 C11H9N2O1+ -6.69 186.0548 C11H8N1O2+ -0.82 187.1003 C12H13N1O1+ 6.03 188.0704 C11H10N1O2+ -1.08 197.0843 C13H11N1O1+ 3.96 198.0918 C13H12N1O1+ 2.29 199.0861 C12H11N2O1+ -2.46 200.0705 C12H10N1O2+ -0.52 202.1223 C13H16N1O1+ -1.73 209.0697 C13H9N2O1+ -5.92 210.0933 C14H12N1O1+ 9.3 211.0845 C10H13N1O4+ 2.83 212.0556 C9H10N1O5+ 1.25 213.0649 C12H9N2O2+ -4.45 215.0794 C9H13N1O5+ 2.73 227.0807 C13H11N2O2+ -3.52 230.0664 C9H12N1O6+ 2.19 231.0759 C12H11N2O3+ -2.21 235.086 C15H11N2O1+ -2.51 240.1018 C15H14N1O2+ -0.45 252.0878 C12H14N1O5+ 4.61 253.0963 C15H13N2O2+ -3.37 255.0738 C11H13N1O6+ 0.31 259.0712 C13H11N2O4+ -0.46 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 70.0651 1549316.75 999 98.06 56467.3125 35 125.0709 53316.3984375 33 141.0658 69407.46875 43 146.06 51474.55078125 32 147.0679 97156.8203125 61 148.0757 140947.546875 89 153.0658 53930.94921875 33 156.0682 59586.88671875 37 158.06 128692.0078125 82 159.0679 102948.9921875 65 160.0757 235870.84375 151 167.073 67102.0234375 42 172.0757 227750.28125 146 173.0835 53367.52734375 33 174.0913 160870.734375 102 176.0706 72986.3515625 46 182.06 58027.1015625 36 183.0679 334282.46875 214 184.0631 336625.40625 216 184.0757 139240.546875 88 185.0709 133159.953125 84 186.055 94124.109375 59 187.0992 63494.16796875 39 188.0706 103305.9296875 65 197.0835 129605.1328125 82 198.0913 613319.125 394 199.0866 991950.6875 639 200.0706 229080.71875 146 202.1226 87582.2890625 55 209.0709 86317.5390625 54 210.0913 79752.3203125 50 211.0839 80228.3203125 50 212.0553 87977.0859375 55 213.0658 348531.59375 223 215.0788 93457.703125 59 227.0815 485344.46875 312 230.0659 61421.81640625 38 231.0764 270956.46875 173 235.0866 55685.74609375 34 240.1019 93689.9609375 59 252.0866 101055.5234375 64 253.0972 62962.109375 39 255.0737 70162.6015625 44 259.0713 88286.5546875 55 //

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