ACCESSION: MSBNK-AAFC-AC000179
RECORD_TITLE: Kotanin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Kotanin
CH$NAME: 8-(4,7-dimethoxy-5-methyl-2-oxochromen-8-yl)-4,7-dimethoxy-5-methylchromen-2-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₄H₂₂O₈
CH$EXACT_MASS: 438.13145
CH$SMILES: CC1=CC(=C(C2=C1C(=CC(=O)O2)OC)C3=C(C=C(C4=C3OC(=O)C=C4OC)C)OC)OC
CH$IUPAC: InChI=1S/C24H22O8/c1-11-7-13(27-3)21(23-19(11)15(29-5)9-17(25)31-23)22-14(28-4)8-12(2)20-16(30-6)10-18(26)32-24(20)22/h7-10H,1-6H3
CH$LINK: INCHIKEY CSJOUDOXDHMIAH-UHFFFAOYSA-N
CH$LINK: CAS 27909-08-6
CH$LINK: PUBCHEM CID:34059
CH$LINK: CHEMSPIDER 31389
CH$LINK: KNAPSACK C00042651
CH$LINK: COMPTOX DTXSID00182193

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 3.58
AC$CHROMATOGRAPHY: NAPS_RTI 1176
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 365.1003
MS$FOCUSED_ION: PRECURSOR_M/Z 439.1382
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$SPLASH: splash10-0lgr-0059000000-ec7096b50503d4211a78
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  221.0965 C16H13O1+ 1.8
  223.1104 C16H15O1+ -6.07
  232.0876 C17H12O1+ -2.91
  233.0959 C17H13O1+ -0.87
  234.0665 C16H10O2+ -4.42
  235.0742 C16H11O2+ -4.93
  236.082 C16H12O2+ -5.02
  237.0897 C16H13O2+ -5.53
  247.0743 C17H11O2+ -4.29
  248.0821 C17H12O2+ -4.38
  249.0897 C17H13O2+ -5.27
  250.0977 C17H14O2+ -4.55
  251.068 C16H11O3+ -9.04
  251.1042 C17H15O2+ -9.81
  259.0742 C18H11O2+ -4.48
  260.0822 C18H12O2+ -3.79
  261.0888 C18H13O2+ -8.47
  262.0604 C17H10O3+ -7.8
  262.0963 C18H14O2+ -9.68
  263.0679 C17H11O3+ -9.01
  263.1041 C18H15O2+ -9.75
  264.0757 C17H12O3+ -9.07
  265.0836 C17H13O3+ -8.76
  266.0923 C17H14O3+ -5.44
  276.0759 C18H12O3+ -7.95
  277.0847 C18H13O3+ -4.41
  278.0927 C18H14O3+ -3.77
  279.0632 C17H11O4+ -7.1
  279.0992 C18H15O3+ -8.51
  280.1071 C18H16O3+ -8.21
  281.0787 C17H13O4+ -7.59
  283.094 C17H15O4+ -8.77
  284.0663 C16H12O5+ -5.69
  288.0755 C19H12O3+ -9.01
  289.0843 C19H13O3+ -5.61
  290.0916 C19H14O3+ -7.4
  291.0628 C18H11O4+ -8.18
  291.0994 C19H15O3+ -7.47
  292.0709 C18H12O4+ -7.21
  292.107 C19H16O3+ -8.22
  293.0785 C18H13O4+ -7.96
  293.1148 C19H17O3+ -8.28
  294.0863 C18H14O4+ -8.02
  294.1227 C19H18O3+ -8.0
  295.0584 C17H11O5+ -5.73
  295.0942 C18H15O4+ -7.74
  297.1097 C18H17O4+ -8.2
  304.071 C19H12O4+ -6.6
  304.1073 C20H16O3+ -6.91
  305.0797 C19H13O4+ -3.71
  306.0873 C19H14O4+ -4.44
  307.0586 C18H11O5+ -4.85
  307.0944 C19H15O4+ -6.79
  308.1022 C19H16O4+ -6.85
  309.0738 C18H13O5+ -6.28
  309.1101 C19H17O4+ -6.59
  310.0816 C18H14O5+ -6.35
  311.089 C18H15O5+ -7.7
  319.0943 C20H15O4+ -6.84
  320.1022 C20H16O4+ -6.59
  321.0736 C19H13O5+ -6.67
  321.1102 C20H17O4+ -6.03
  322.0826 C19H14O5+ -3.01
  322.1181 C20H18O4+ -5.78
  323.0903 C19H15O5+ -3.39
  323.1257 C20H19O4+ -6.46
  324.0974 C19H16O5+ -5.62
  333.0745 C20H13O5+ -3.73
  334.0816 C20H14O5+ -5.89
  335.0897 C20H15O5+ -5.06
  337.0682 C19H13O6+ -7.27
  337.1055 C20H17O5+ -4.59
  338.1132 C20H18O5+ -4.95
  339.0844 C19H15O6+ -5.62
  341.1006 C19H17O6+ -3.98
  347.0901 C21H15O5+ -3.73
  348.0971 C21H16O5+ -6.09
  349.0678 C20H13O6+ -8.17
  349.1059 C21H17O5+ -3.28
  350.0772 C20H14O6+ -3.65
  351.0847 C20H15O6+ -4.57
  353.1003 C20H17O6+ -4.69
  354.0712 C19H14O7+ -6.18
  354.1087 C20H18O6+ -3.06
  359.1112 C19H19O7+ -3.67
  361.0688 C21H13O6+ -5.13
  363.0837 C21H15O6+ -7.17
  364.0932 C21H16O6+ -2.55
  365.1003 C21H17O6+ -4.54
  367.1164 C21H19O6+ -3.29
  368.0875 C20H16O7+ -4.18
  383.1107 C21H19O7+ -4.75
  393.0951 C22H17O7+ -4.49
  397.1263 C22H21O7+ -4.71
  439.1373 C24H23O8+ -3.26
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  221.0961 546407.8125 34
  223.1118 1533063.25 99
  232.0883 567943.5625 36
  233.0961 992251.1875 64
  234.0675 579631.8125 37
  235.0754 2315446.75 151
  236.0832 4449716.0 291
  237.091 981395.3125 63
  247.0754 758185.0 48
  248.0832 808920.5625 52
  249.091 3427720.75 224
  250.0988 1814655.875 118
  251.0703 1284504.625 83
  251.1067 3658536.5 239
  259.0754 597747.375 38
  260.0832 1599310.125 104
  261.091 1076531.0 69
  262.0624 733809.8125 47
  262.0988 1365037.125 88
  263.0703 3329014.0 217
  263.1067 2314154.25 150
  264.0781 2471679.25 161
  264.1115 765133.875 49
  265.0859 1661249.875 108
  266.0937 1442374.75 93
  275.0674 544571.25 34
  276.0781 556143.625 35
  277.0859 2129431.0 138
  278.0937 4451981.0 291
  279.0652 2447547.0 159
  279.1016 4744879.5 310
  280.1094 1718098.75 111
  281.0808 623521.6875 39
  283.0965 519616.25 33
  284.0679 833126.5 53
  288.0781 630221.5 40
  289.0859 1323529.75 85
  290.0937 1020814.5625 66
  291.0652 1117513.125 72
  291.1016 1091156.625 70
  292.073 1611933.625 104
  292.1094 616519.875 39
  293.0808 3577566.5 233
  293.1172 1088291.5 70
  294.0887 3416112.0 223
  294.1251 2130834.0 138
  295.0601 537866.125 34
  295.0965 2069778.0 134
  297.1121 787349.125 50
  304.073 575490.5625 36
  304.1094 761047.0625 48
  305.0808 1875110.5 122
  306.0887 2606296.0 170
  307.0601 1659491.0 107
  307.0965 9772344.0 640
  308.1043 1029677.0 66
  309.0757 626372.0 40
  309.1121 1037762.25 67
  310.0836 975507.3125 63
  311.0914 753600.3125 48
  319.0965 2812417.25 183
  320.1043 625895.4375 40
  321.0757 1389007.75 90
  321.1121 3755252.5 245
  322.0836 6602546.0 432
  322.12 921145.625 59
  323.0914 3342920.0 218
  323.1278 491589.34375 31
  324.0992 661013.375 42
  333.0757 1903122.125 123
  334.0836 814619.625 52
  335.0914 6834187.0 447
  337.0707 2033662.375 132
  337.107 3510416.25 229
  338.1149 7529271.5 493
  339.0863 633769.1875 40
  341.102 2129230.25 138
  347.0914 648017.0 41
  348.0992 1150597.0 74
  349.0707 516907.375 32
  349.107 899027.1875 58
  350.0785 959519.375 62
  351.0863 8115731.0 531
  353.102 2080808.875 135
  354.0734 969834.5 62
  354.1098 559833.6875 35
  359.1125 1654275.875 107
  361.0707 712060.6875 45
  363.0863 577439.5 36
  364.0941 584590.0 37
  365.102 15229755.0 999
  367.1176 2688741.0 175
  368.089 1083456.75 70
  383.1125 7641039.5 500
  393.0969 3025890.5 197
  397.1282 4985530.0 326
  439.1387 562346.0625 35
//