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MassBank Record: MSBNK-AAFC-AC000766

Viridicatumtoxin; LC-ESI-ITFT; MS2; CE: 55; R=17500; [M-H]-

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

ACCESSION: MSBNK-AAFC-AC000766
RECORD_TITLE: Viridicatumtoxin; 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$NAME: Viridicatumtoxin
CH$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$EXACT_MASS: 565.19478
CH$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: INCHIKEY FNSQKFOXORBCCC-WBWZXODPSA-N
CH$LINK: CAS 39277-41-3
CH$LINK: PUBCHEM CID:54686377
CH$LINK: CHEMSPIDER 29355821

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$MASS_SPECTROMETRY: IONIZATION ESI
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.95
AC$CHROMATOGRAPHY: NAPS_RTI 1400
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 346.0837
MS$FOCUSED_ION: PRECURSOR_M/Z 564.188
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$SPLASH: splash10-022a-0019000000-b9d11762592a07e64930
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  135.0075 C7H3O3- -9.29
  150.0179 C4H6O6- 6.25
  166.9971 C7H3O5- -8.83
  237.0558 C15H9O3- 0.38
  239.0342 C14H7O4- -3.21
  239.0717 C15H11O3- 1.41
  249.0543 C16H9O3- -5.66
  250.0641 C16H10O3- 2.26
  263.0707 C17H11O3- -2.52
  264.0795 C17H12O3- 1.18
  265.0498 C16H9O4- -3.09
  265.0866 C17H13O3- -1.56
  275.0688 C18H11O3- -9.31
  277.0509 C17H9O4- 1.01
  278.0574 C17H10O4- -3.76
  279.0672 C17H11O4- 3.33
  280.0735 C17H12O4- -2.14
  287.07 C19H11O3- -4.74
  289.0497 C18H9O4- -3.18
  289.0879 C19H13O3- 3.06
  290.0941 C19H14O3- -2.55
  291.0668 C18H11O4- 1.81
  291.1008 C19H15O3- -6.41
  293.0452 C17H9O5- -1.13
  293.0811 C18H13O4- -2.81
  295.0255 C16H7O6- 2.41
  295.0968 C18H15O4- -2.63
  299.0714 C20H11O3- 0.13
  300.0778 C20H12O3- -4.63
  301.086 C20H13O3- -3.37
  302.0945 C20H14O3- -1.13
  303.066 C19H11O4- -0.9
  303.1007 C20H15O3- -6.49
  304.0734 C19H12O4- -2.3
  305.0452 C18H9O5- -1.08
  305.0812 C19H13O4- -2.37
  305.1154 C20H17O3- -9.56
  307.0607 C18H11O5- -1.57
  308.0665 C18H12O5- -8.14
  309.0409 C17H9O6- 1.49
  313.0871 C21H13O3- 0.27
  314.0944 C21H14O3- -1.4
  315.066 C20H11O4- -0.86
  315.1004 C21H15O3- -7.19
  316.0742 C20H12O4- 0.32
  317.0445 C19H9O5- -3.25
  317.0817 C20H13O4- -0.71
  318.0522 C19H10O5- -3.63
  318.089 C20H14O4- -2.36
  319.0237 C18H7O6- -3.41
  319.0612 C19H11O5- 0.06
  319.1331 C21H19O3- -2.73
  320.0686 C19H12O5- -1.27
  320.1402 C21H20O3- -4.99
  321.0763 C19H13O5- -1.66
  322.1557 C21H22O3- -5.43
  325.0859 C22H13O3- -3.43
  326.0937 C22H14O3- -3.5
  327.0659 C21H11O4- -1.14
  328.0737 C21H12O4- -1.21
  329.0451 C20H9O5- -1.31
  329.0813 C21H13O4- -1.9
  329.1161 C22H17O3- -6.74
  331.0612 C20H11O5- 0.05
  331.0979 C21H15O4- 0.98
  332.0669 C20H12O5- -6.35
  333.0461 C15H11N1O8- -8.65
  333.0767 C20H13O5- -0.4
  333.1134 C21H17O4- 0.52
  334.049 C19H10O6- 2.2
  334.0845 C20H14O5- -0.48
  335.0204 C18H7O7- 2.1
  335.0563 C19H11O6- 0.62
  335.0924 C20H15O5- -0.26
  335.1658 C22H23O3- 1.57
  336.1359 C21H20O4- -2.4
  341.0812 C22H13O4- -2.12
  342.0889 C22H14O4- -2.48
  343.0602 C21H11O5- -2.86
  343.0972 C22H15O4- -1.1
  344.0671 C21H12O5- -5.55
  345.0394 C20H9O6- -3.01
  345.0764 C21H13O5- -1.26
  346.0475 C20H10O6- -2.21
  346.0837 C21H14O5- -2.77
  347.0545 C20H11O6- -4.59
  347.0926 C21H15O5- 0.33
  348.0639 C20H12O6- -0.05
  349.0713 C20H13O6- -1.27
  351.0503 C19H11O7- -2.0
  351.159 C22H23O4- -3.37
  353.079 C23H13O4- -8.28
  355.0603 C22H11O5- -2.48
  355.0978 C23H15O4- 0.63
  357.0385 C21H9O6- -5.43
  357.0713 C29H9- 0.9
  357.1131 C23H17O4- -0.36
  358.0819 C22H14O5- -7.71
  359.0545 C21H11O6- -4.43
  359.0928 C22H15O5- 0.87
  360.0617 C21H12O6- -6.16
  360.101 C22H16O5- 1.91
  361.0337 C20H9O7- -4.57
  361.0694 C21H13O6- -6.49
  361.1079 C22H17O5- -0.66
  362.0794 C21H14O6- -0.47
  363.0867 C21H15O6- -1.92
  363.1276 C25H17N1O2- 3.09
  364.1344 C25H18N1O2- 0.26
  368.0677 C23H12O5- -3.55
  369.0752 C23H13O5- -4.43
  370.0838 C23H14O5- -2.32
  371.0538 C22H11O6- -6.18
  371.0936 C23H15O5- 3.0
  372.0617 C22H12O6- -5.96
  373.0704 C22H13O6- -3.6
  374.0787 C22H14O6- -2.33
  375.0495 C21H11O7- -4.0
  377.0648 C21H13O7- -4.92
  377.1391 C23H21O5- -0.91
  379.1552 C23H23O5- 0.28
  383.0902 C24H15O5- -5.97
  383.1316 C28H17N1O1- 0.08
  385.0649 C30H9O1- -2.57
  385.1101 C27H15N1O2- -1.89
  386.0788 C23H14O6- -1.99
  387.0867 C23H15O6- -1.8
  387.121 C24H19O5- -7.21
  388.096 C23H16O6- 2.0
  390.0732 C22H14O7- -3.28
  401.1025 C24H17O6- -1.37
  402.1479 C25H22O5- 1.57
  404.1271 C24H20O6- 1.42
  411.1232 C26H19O5- -1.44
  413.0665 C24H13O7- -0.37
  414.0743 C24H14O7- -0.43
  417.171 C26H25O5- 0.61
  419.1495 C25H23O6- -1.2
  425.1379 C27H21O5- -3.63
  427.1177 C26H19O6- -2.34
  429.136 C29H19N1O3- -2.42
  441.169 C28H25O5- -3.96
  443.1497 C27H23O6- -0.69
  455.1162 C30H17N1O4- -0.22
  461.1587 C27H25O7- -4.05
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  68.9965 57920.42578125 87
  95.0123 28437.291015625 42
  99.0069 31699.9140625 47
  111.0071 102283.6796875 155
  123.0069 133944.125 204
  135.0088 26360.314453125 39
  139.0018 108266.65625 164
  141.0175 104123.625 158
  149.9942 56417.5703125 85
  150.017 60752.41796875 92
  166.9986 149156.0625 227
  237.0557 23566.1171875 35
  239.035 29190.03125 43
  239.0714 21346.84765625 31
  249.0557 73710.4140625 111
  250.0635 57275.50390625 86
  263.0714 32074.373046875 48
  264.0792 97858.390625 148
  265.0506 91871.9296875 139
  265.087 133660.71875 203
  275.0714 28027.7734375 41
  277.0506 26222.78515625 39
  278.0584 25169.337890625 37
  279.0663 75072.1796875 114
  280.0741 196083.546875 299
  287.0714 33915.8828125 50
  289.0506 26104.935546875 38
  289.087 30069.935546875 45
  290.0948 23907.75390625 35
  291.0663 20930.037109375 31
  291.1027 21051.697265625 31
  293.0455 199611.625 304
  293.0819 58423.9296875 88
  295.0248 65786.484375 99
  295.0976 68735.3203125 104
  299.0714 26860.630859375 40
  300.0792 28441.52734375 42
  301.087 67062.0703125 101
  302.0948 65010.421875 98
  303.0663 166003.796875 253
  303.1027 50981.17578125 77
  304.0741 32195.736328125 48
  305.0455 77892.2109375 118
  305.0819 55741.71875 84
  305.1183 101322.1328125 154
  307.0612 85102.734375 129
  308.069 101650.8984375 154
  309.0404 27218.0234375 40
  313.087 57464.14453125 87
  314.0948 28741.1328125 43
  315.0663 72167.8359375 109
  315.1027 40057.1171875 60
  316.0741 29299.58203125 43
  317.0455 178845.9375 273
  317.0819 110441.5546875 168
  317.115 22044.33984375 32
  318.0534 24182.640625 36
  318.0897 189239.28125 288
  319.0248 71721.5078125 108
  319.0612 109987.890625 167
  319.134 29058.474609375 43
  320.069 98034.2734375 149
  320.1418 102803.5234375 156
  321.0768 217553.890625 332
  322.1574 25256.33203125 37
  325.087 23643.328125 35
  326.0948 159978.71875 244
  327.0663 149040.828125 227
  328.0741 31449.0390625 47
  329.0455 77198.90625 117
  329.0819 118123.1328125 179
  329.1183 26292.716796875 39
  331.0612 396534.625 606
  331.0976 80271.90625 121
  332.069 30333.22265625 45
  333.049 180235.671875 275
  333.0768 169777.375 259
  333.1132 74140.3671875 112
  334.0483 45650.9140625 68
  334.0847 155289.984375 236
  335.0197 31338.85546875 47
  335.0561 89189.4375 135
  335.0925 34694.7109375 52
  335.1653 54396.05078125 82
  336.1367 70040.453125 106
  341.0819 96822.1171875 147
  342.0897 241225.359375 368
  343.0612 94220.1015625 143
  343.0976 68523.609375 103
  344.069 127560.28125 194
  345.0404 42442.3515625 64
  345.0768 336977.84375 515
  346.0483 27935.50390625 41
  346.0847 652714.0 999
  347.0561 129321.8203125 197
  347.0925 54584.3984375 82
  348.0639 291861.6875 446
  349.0717 85600.703125 130
  351.051 62234.8984375 94
  351.1602 36523.91015625 54
  353.0819 26529.8828125 39
  355.0612 316709.71875 484
  355.0976 31602.37890625 47
  357.0404 97514.7734375 148
  357.071 112474.8125 171
  357.1132 24032.046875 35
  358.0847 60739.65625 92
  359.0561 53524.64453125 81
  359.0925 157252.15625 239
  360.0639 33281.15234375 49
  360.1003 63459.8671875 96
  361.0353 25472.46875 38
  361.0717 76653.1875 116
  361.1081 332598.84375 508
  362.0796 90227.75 137
  363.0874 438724.40625 671
  363.1265 26543.037109375 39
  364.1343 23281.23828125 34
  368.069 55017.4375 83
  369.0768 187168.828125 285
  370.0847 587371.5 898
  371.0561 322228.71875 492
  371.0925 38745.76953125 58
  372.0639 266296.5 406
  373.0717 454038.78125 694
  374.0796 20978.345703125 31
  375.051 69294.0390625 105
  377.0667 34337.6796875 51
  377.1394 297855.28125 455
  379.1551 54261.30078125 82
  383.0925 34663.8203125 52
  383.1316 25480.361328125 38
  385.0659 42206.0703125 63
  385.1108 303089.1875 463
  386.0796 141698.046875 216
  387.0874 209104.953125 319
  387.1238 38508.0390625 57
  388.0952 110349.0234375 168
  390.0745 155800.171875 237
  401.103 70085.7578125 106
  402.1473 32120.875 48
  404.1265 31398.033203125 47
  411.1238 60218.95703125 91
  413.0667 70532.3046875 107
  414.0745 53001.6484375 80
  417.1707 92782.1015625 141
  419.15 486117.6875 743
  425.1394 30760.056640625 46
  427.1187 56777.5703125 85
  429.137 29422.45703125 44
  441.1707 71183.046875 108
  443.15 83660.3203125 127
  455.1163 25578.21484375 38
  461.1606 61972.5390625 93
//

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