MassBank Record: AC000920



 Atranone B; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000920
RECORD_TITLE: Atranone B; 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$NAME: Atranone B CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C25H34O7 CH$EXACT_MASS: 446.23045 CH$SMILES: C/C1=C2[C@H]3[C@H]([C@@](C)(O)O[C@H]3/C(C)=C\C[C@H]4C(C(C)C)=C(OC)C(O[C@]4(C)CC1)=O)C(O/2)=O CH$IUPAC: InChI=1S/C25H34O7/c1-12(2)16-15-9-8-13(3)20-17-18(25(6,28)31-20)22(26)30-19(17)14(4)10-11-24(15,5)32-23(27)21(16)29-7/h8,12,15,17-18,20,28H,9-11H2,1-7H3/b13-8-,19-14+/t15-,17+,18-,20-,24+,25-/m0/s1 CH$LINK: INCHIKEY BDGOANHBKYFDGC-KTGRICDKSA-N CH$LINK: CAS 227597-62-8 CH$LINK: KNAPSACK C00036776 CH$LINK: PUBCHEM CID:137628342
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$CHROMATOGRAPHY: RETENTION_TIME 4.05 AC$CHROMATOGRAPHY: NAPS_RTI 1647 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 119.0852 MS$FOCUSED_ION: PRECURSOR_M/Z 447.2372 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$SPLASH: splash10-0aou-2900000000-ea9a3d7e550d44d19748 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 59.0497 C3H7O1+ 9.38 65.039 C5H5+ 6.4 67.0547 C5H7+ 6.92 69.034 C4H5O1+ 7.33 69.0704 C5H9+ 7.41 71.0495 C4H7O1+ 4.98 73.0652 C4H9O1+ 5.5 79.0546 C6H7+ 4.6 81.0337 C5H5O1+ 2.54 81.0702 C6H9+ 3.85 83.0494 C5H7O1+ 3.06 83.0858 C6H11+ 3.13 85.0288 C4H5O2+ 4.66 85.065 C5H9O1+ 2.37 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 97.0284 C5H5O2+ -0.04 97.0649 C6H9O1+ 1.05 99.044 C5H7O2+ -0.57 99.0805 C6H11O1+ 0.5 103.054 C8H7+ -2.29 105.0698 C8H9+ -0.84 107.049 C7H7O1+ -1.36 107.0854 C8H11+ -1.31 108.0569 C7H8O1+ -0.67 109.0647 C7H9O1+ -0.9 109.101 C8H13+ -1.76 111.0441 C6H7O2+ 0.4 111.0802 C7H11O1+ -2.25 113.0596 C6H9O2+ -0.96 115.0388 C5H7O3+ -1.44 115.054 C9H7+ -2.05 117.0696 C9H9+ -2.46 119.0489 C8H7O1+ -2.07 119.0852 C9H11+ -2.86 121.0644 C8H9O1+ -3.29 121.1008 C9H13+ -3.24 122.0723 C8H10O1+ -2.65 123.0439 C7H7O2+ -1.27 123.0801 C8H11O1+ -2.84 125.0594 C7H9O2+ -2.46 125.0957 C8H13O1+ -3.21 127.075 C7H11O2+ -2.83 128.0615 C10H8+ -4.39 129.0693 C10H9+ -4.56 130.0772 C10H10+ -3.95 131.0488 C9H7O1+ -2.64 131.0849 C10H11+ -4.88 133.0645 C9H9O1+ -2.24 133.1007 C10H13+ -3.7 135.0435 C8H7O2+ -4.12 135.0799 C9H11O1+ -4.07 135.1161 C10H15+ -5.51 136.0875 C9H12O1+ -5.7 137.0591 C8H9O2+ -4.44 137.0955 C9H13O1+ -4.39 138.1033 C9H14O1+ -4.55 139.0384 C7H7O3+ -4.07 139.0749 C8H11O2+ -3.31 139.1112 C9H15O1+ -3.98 141.0691 C11H9+ -5.59 141.0906 C8H13O2+ -2.92 142.0771 C11H10+ -4.32 143.0849 C11H11+ -4.47 144.0928 C11H12+ -3.93 145.0641 C10H9O1+ -4.81 145.1006 C11H13+ -4.08 146.0722 C10H10O1+ -2.9 147.0798 C10H11O1+ -4.42 147.1162 C11H15+ -4.38 149.0592 C9H9O2+ -3.41 149.0953 C10H13O1+ -5.38 151.0746 C9H11O2+ -5.03 151.111 C10H15O1+ -4.99 153.0541 C8H9O3+ -3.38 153.09 C9H13O2+ -6.61 153.1266 C10H17O1+ -5.26 154.0772 C12H10+ -3.34 155.0698 C8H11O3+ -3.03 155.0849 C12H11+ -4.13 156.0927 C12H12+ -4.27 157.0648 C11H9O1+ 0.01 157.0855 C8H13O3+ -2.69 157.1006 C12H13+ -3.77 158.0719 C11H10O1+ -4.58 158.1084 C12H14+ -3.91 159.0799 C11H11O1+ -3.46 159.116 C12H15+ -5.3 160.0875 C11H12O1+ -4.85 161.0588 C10H9O2+ -5.64 161.0953 C11H13O1+ -4.98 161.132 C12H17+ -3.08 162.1029 C11H14O1+ -6.34 163.0745 C10H11O2+ -5.27 163.1107 C11H15O1+ -6.46 165.0694 C13H9+ -2.96 165.09 C10H13O2+ -6.13 165.1269 C11H17O1+ -3.06 167.0694 C9H11O3+ -5.21 167.0845 C13H11+ -6.22 167.1059 C10H15O2+ -4.57 168.0929 C13H12+ -2.77 169.0852 C9H13O3+ -4.27 169.1005 C13H13+ -4.09 169.1216 C10H17O2+ -4.23 170.1081 C13H14+ -5.4 171.0797 C12H11O1+ -4.38 171.1155 C13H15+ -7.85 172.0874 C12H12O1+ -5.09 173.059 C11H9O2+ -4.09 173.0953 C12H13O1+ -4.63 173.1314 C13H17+ -6.33 174.1033 C12H14O1+ -3.61 175.0746 C11H11O2+ -4.34 175.1109 C12H15O1+ -4.88 175.1471 C13H19+ -5.98 177.0899 C11H13O2+ -6.28 177.1266 C12H17O1+ -4.55 179.0696 C10H11O3+ -3.74 179.0849 C14H11+ -3.57 179.1055 C11H15O2+ -6.5 180.0928 C14H12+ -3.14 181.0851 C10H13O3+ -4.54 181.1006 C14H13+ -3.27 182.1085 C14H14+ -2.84 183.0802 C13H11O1+ -1.37 183.1005 C10H15O3+ -5.87 183.1164 C14H15+ -2.42 184.0878 C13H12O1+ -2.59 185.0953 C13H13O1+ -4.33 185.1318 C14H17+ -3.76 186.1032 C13H14O1+ -3.91 187.0744 C12H11O2+ -5.13 187.1107 C13H15O1+ -5.63 187.1476 C14H19+ -2.93 188.1186 C13H16O1+ -5.21 189.0902 C12H13O2+ -4.29 189.1265 C13H17O1+ -4.79 191.0694 C11H11O3+ -4.55 191.1055 C12H15O2+ -6.09 192.0928 C15H12+ -2.95 193.1006 C15H13+ -3.07 193.1214 C12H17O2+ -4.74 194.1086 C15H14+ -2.15 195.0805 C14H11O1+ 0.26 195.1008 C11H15O3+ -3.97 195.1167 C15H15+ -0.74 196.0873 C14H12O1+ -4.98 197.0963 C14H13O1+ 1.0 197.1159 C11H17O3+ -6.73 197.1318 C15H17+ -3.53 198.1032 C14H14O1+ -3.67 199.0746 C13H11O2+ -3.82 199.1107 C14H15O1+ -5.29 201.0902 C13H13O2+ -4.04 201.1264 C14H17O1+ -5.0 203.1059 C13H15O2+ -3.76 203.1423 C14H19O1+ -3.73 205.121 C13H17O2+ -6.42 207.1164 C16H15+ -2.14 208.1241 C16H16+ -2.74 209.0955 C15H13O1+ -2.88 209.1317 C16H17+ -3.81 210.1037 C15H14O1+ -1.09 211.1112 C15H15O1+ -2.62 213.0914 C14H13O2+ 1.82 213.1263 C15H17O1+ -5.19 215.106 C14H15O2+ -3.09 215.142 C15H19O1+ -4.92 216.1133 C14H16O2+ -5.51 217.1219 C14H17O2+ -1.92 217.1575 C15H21O1+ -5.57 221.132 C17H17+ -2.24 223.1122 C16H15O1+ 2.0 223.1472 C17H19+ -4.25 224.1192 C16H16O1+ -1.7 225.0898 C15H13O2+ -5.38 225.1266 C16H17O1+ -3.58 227.1054 C15H15O2+ -5.57 227.1416 C16H19O1+ -6.42 229.1218 C15H17O2+ -2.25 235.1108 C17H15O1+ -4.06 237.1263 C17H17O1+ -4.66 239.1055 C16H15O2+ -4.87 239.1425 C17H19O1+ -2.33 241.122 C16H17O2+ -1.31 243.1373 C16H19O2+ -2.75 249.1262 C18H17O1+ -4.84 261.1266 C19H17O1+ -3.09 PK$NUM_PEAK: 193 PK$PEAK: m/z int. rel.int. 57.0706 48121.04296875 34 59.0491 174550.640625 127 65.0386 69844.03125 50 67.0542 610654.875 447 69.0335 256987.390625 187 69.0699 288355.90625 211 71.0491 130710.5859375 95 73.0648 446671.9375 327 79.0542 638795.125 468 81.0335 44845.92578125 31 81.0699 785155.1875 576 83.0491 172901.703125 126 83.0855 110340.828125 80 85.0284 71251.84375 51 85.0648 172068.265625 125 91.0542 756540.6875 555 93.0699 947127.8125 695 95.0491 516351.0625 378 95.0855 620997.0625 455 97.0284 149695.125 109 97.0648 302775.84375 221 99.0441 133742.046875 97 99.0804 176674.25 128 103.0542 78472.4375 56 105.045 44844.46484375 31 105.0699 1227622.25 901 107.0491 184578.46875 134 107.0855 1110025.25 815 108.057 55176.69921875 39 109.0648 585644.0625 429 109.1012 706664.1875 518 111.0441 97492.265625 70 111.0804 321573.0 235 113.0597 131052.8046875 95 115.039 73489.1875 53 115.0542 104439.4140625 75 117.0699 429660.3125 314 119.0491 152220.125 110 119.0855 1360106.75 999 121.0648 707253.25 518 121.1012 496533.34375 364 122.0726 72170.453125 52 123.0441 103929.3203125 75 123.0804 415269.125 304 125.0597 273881.15625 200 125.0961 247843.53125 181 127.0754 140874.515625 102 128.0621 130257.6484375 94 129.0699 199785.546875 145 130.0777 180486.328125 131 131.0491 48848.953125 34 131.0855 535610.625 392 133.0648 198788.390625 145 133.1012 632976.0625 464 135.0441 219330.796875 160 135.0804 604844.875 443 135.1168 137195.40625 99 136.0883 69537.46875 50 137.0597 329189.59375 241 137.0961 287597.40625 210 138.1039 47589.4453125 33 139.039 46475.75390625 33 139.0754 157259.0625 114 139.1118 236936.234375 173 141.0699 91223.765625 66 141.091 92944.8203125 67 142.0777 218580.03125 159 143.0855 614114.9375 450 144.0934 154873.625 112 145.0648 211974.328125 154 145.1012 1243643.75 913 146.0726 64466.79296875 46 147.0804 415944.09375 304 147.1168 300885.78125 220 149.0597 426510.40625 312 149.0961 294575.75 215 151.0754 170046.9375 124 151.1118 126567.8046875 92 153.0546 322050.4375 235 153.091 176564.03125 128 153.1274 45043.609375 32 154.0777 53278.43359375 38 155.0703 131072.8125 95 155.0855 191363.21875 139 156.0934 218440.109375 159 157.0648 65132.87109375 46 157.0859 148870.828125 108 157.1012 522972.125 383 158.0726 58613.46484375 42 158.109 59096.4296875 42 159.0804 313141.25 229 159.1168 468404.75 343 160.0883 90276.4296875 65 161.0597 107273.71875 77 161.0961 460018.40625 337 161.1325 123683.90625 89 162.1039 121399.8046875 88 163.0754 223774.875 163 163.1118 173861.515625 126 165.0699 58569.12890625 42 165.091 159388.0625 116 165.1274 52824.41796875 37 167.0703 84201.6640625 60 167.0855 95594.6796875 69 167.1067 798285.0 585 168.0934 67804.328125 48 169.0859 277049.8125 202 169.1012 225609.875 164 169.1223 86138.4609375 62 170.109 260505.28125 190 171.0804 209397.421875 152 171.1168 273687.65625 200 172.0883 108298.9453125 78 173.0597 54277.23828125 38 173.0961 461786.5 338 173.1325 138658.109375 100 174.1039 76071.2890625 54 175.0754 186436.5 136 175.1118 300158.84375 219 175.1481 98637.2421875 71 177.091 125795.546875 91 177.1274 162827.71875 118 179.0703 112167.4375 81 179.0855 75260.7265625 54 179.1067 74202.6484375 53 180.0934 46468.0078125 33 181.0859 246412.453125 180 181.1012 134367.484375 97 182.109 74468.1875 53 183.0804 117251.1953125 85 183.1016 131913.40625 95 183.1168 190995.828125 139 184.0883 50316.265625 35 185.0961 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