MassBank Record: AC000752

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Verruculogen; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AC000752
RECORD_TITLE: Verruculogen; LC-ESI-ITFT; MS2; CE: 10; 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: 511.23183999999997695340425707399845123291015625
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$LINK: CHEMSPIDER 10405461
CH$LINK: COMPTOX DTXSID30894030
CH$LINK: INCHIKEY LRXYHMMJJCTUMY-GWXUGYLUSA-N
CH$LINK: KNAPSACK C00011299
CH$LINK: PUBCHEM CID:13887805

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1288
AC$CHROMATOGRAPHY: RETENTION_TIME 3.77
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 370.1392
MS$FOCUSED_ION: PRECURSOR_M/Z 512.2386
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-03k9-0119440000-88646b22ef42136c3a80
PK$ANNOTATION: 198.091 C13H12N1O1+ -1.75
  394.1761 C22H24N3O4+ -0.07
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  198.0913 618416.3125 458
  230.1176 225861.6875 166
  240.1019 103098.78125 75
  313.1183 135154.859375 99
  314.1751 74170.8671875 54
  324.1316 58232.39453125 42
  331.1288 48357.1796875 34
  338.1135 70309.2890625 51
  352.1292 503928.28125 373
  356.1241 77615.1015625 56
  364.1656 92395.546875 67
  370.1397 1346987.25 999
  378.1421 47885.328125 34
  382.1734 184905.015625 136
  392.1605 128006.3671875 94
  394.1761 53997.87890625 39
  396.1554 121024.84375 88
  410.171 206433.125 152
  428.1816 343114.4375 253
  429.1894 91447.9765625 66
  436.1867 47087.79296875 33
  448.2204 44400.73828125 31
  476.218 136057.4375 100
  494.1472 58099.98046875 42
  494.2286 522825.78125 387
  512.2391 1336812.25 991
//