MassBank Record: AC000765

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Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M-H]-

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

ACCESSION: AC000765
RECORD_TITLE: Viridicatumtoxin; 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$NAME: Viridicatumtoxin
CH$NAME: (1S,7a'S,11a'R)-5',6',7a',10',11a'-Pentahydroxy-3'-methoxy-2,6,6-trimethyl-7',8',12'-trioxo-7',7a',8',11',11a',12'-hexahydro-1'H-spiro[cyclohex-2-ene-1,2'-cyclopenta[de]tetracene]-9'-carboxamide
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C30H31NO10
CH$EXACT_MASS: 565.194780000000037034624256193637847900390625
CH$SMILES: CC1=CCCC([C@@]12CC3=C4[C@@H]([C@]5(CC(=O)C(=C([C@]5(C(=O)C4=C(C6=C3C2=C(C=C6O)OC)O)O)O)C(=O)N)O)O)(C)C
CH$IUPAC: InChI=1S/C30H31NO10/c1-11-6-5-7-27(2,3)28(11)9-12-16-18(13(32)8-15(41-4)21(16)28)22(34)20-17(12)23(35)29(39)10-14(33)19(26(31)38)24(36)30(29,40)25(20)37/h6,8,23,32,34-36,39-40H,5,7,9-10H2,1-4H3,(H2,31,38)/t23-,28-,29-,30+/m0/s1
CH$LINK: CAS 39277-41-3
CH$LINK: CHEMSPIDER 29355821
CH$LINK: INCHIKEY FNSQKFOXORBCCC-WBWZXODPSA-N
CH$LINK: PUBCHEM CID:54686377

AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 1400
AC$CHROMATOGRAPHY: RETENTION_TIME 3.95
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 461.1599
MS$FOCUSED_ION: PRECURSOR_M/Z 564.188
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$SPLASH: splash10-02tl-0106900000-f53f3c06b81dd97a8bb4
PK$ANNOTATION: 149.9944 C7H2O4- -9.59
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  99.0071 68847.140625 48
  114.0182 70985.2890625 49
  123.0069 131531.71875 93
  136.9862 71730.734375 50
  139.002 87350.375 61
  141.0179 59051.63671875 41
  149.9958 150716.328125 107
  150.017 67460.46875 47
  163.0037 63691.8671875 44
  166.9986 408012.625 292
  168.0302 85441.859375 60
  184.0224 111202.015625 78
  279.232 55144.23828125 38
  308.069 67387.4375 47
  317.0455 81823.078125 57
  320.1418 63517.43359375 44
  333.0404 56550.59375 39
  335.1653 358528.3125 256
  342.0897 54906.09765625 38
  345.0768 74214.1953125 52
  346.0847 253941.796875 181
  348.0639 80954.421875 57
  351.051 57501.17578125 40
  351.1602 210506.328125 150
  357.0768 59564.23828125 41
  357.1132 70654.5 49
  359.0925 57660.24609375 40
  361.1081 472675.0 338
  363.0874 206011.34375 146
  363.1602 57235.73828125 40
  364.1316 85375.25 60
  370.0847 454816.75 325
  372.0639 67029.6015625 47
  373.0717 131911.734375 93
  373.1809 71182.640625 50
  375.1602 58860.78515625 41
  376.0588 57104.15234375 40
  377.1394 516939.28125 370
  379.1551 379690.34375 271
  385.1081 895640.125 642
  386.0796 153394.28125 109
  387.0874 249296.90625 178
  388.0952 336937.4375 241
  389.1758 104340.0625 73
  390.0745 183737.625 130
  390.1473 57536.19921875 40
  401.103 83684.2421875 59
  402.1473 180804.890625 128
  403.1214 168884.09375 120
  405.1292 214122.71875 152
  405.1734 74961.8359375 52
  413.1758 168809.234375 120
  414.0745 154564.296875 110
  417.1707 841289.0 603
  419.15 1068534.125 766
  426.1473 154575.0625 110
  429.098 392796.96875 281
  433.1657 116166.359375 82
  441.1707 1318135.375 945
  442.1422 83804.84375 59
  443.15 419465.1875 300
  444.1578 96822.21875 68
  446.1371 120531.4375 85
  455.1163 54566.28125 38
  456.1816 148999.828125 106
  457.1657 218996.40625 156
  459.1813 356087.09375 254
  461.1606 1391997.625 999
  467.15 94229.9140625 66
  484.1739 85350.90625 60
  485.1606 613663.875 439
  502.1871 95707.421875 67
//