MassBank Record: AC000919



 Atranone B; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000919
RECORD_TITLE: Atranone B; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 195.1006 MS$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$SPLASH: splash10-05mk-1920000000-85971737f8ee5d4af89b PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 67.0547 C5H7+ 6.92 69.0339 C4H5O1+ 5.88 69.0703 C5H9+ 5.96 71.0495 C4H7O1+ 4.98 73.0652 C4H9O1+ 5.5 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 83.0495 C5H7O1+ 4.26 83.0858 C6H11+ 3.13 85.0651 C5H9O1+ 3.55 91.0542 C7H7+ -0.4 93.0699 C7H9+ 0.13 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 97.0284 C5H5O2+ -0.04 97.0648 C6H9O1+ 0.02 99.0439 C5H7O2+ -1.58 99.0804 C6H11O1+ -0.5 105.0699 C8H9+ 0.11 107.0492 C7H7O1+ 0.5 107.0854 C8H11+ -1.31 109.0646 C7H9O1+ -1.82 109.101 C8H13+ -1.76 111.0442 C6H7O2+ 1.3 111.0803 C7H11O1+ -1.35 113.0595 C6H9O2+ -1.84 113.0956 C7H13O1+ -4.44 115.0389 C5H7O3+ -0.57 117.0696 C9H9+ -2.46 119.0486 C8H7O1+ -4.59 119.0851 C9H11+ -3.69 121.0644 C8H9O1+ -3.29 121.1008 C9H13+ -3.24 123.0437 C7H7O2+ -2.89 123.0801 C8H11O1+ -2.84 123.1165 C9H15+ -2.79 125.0593 C7H9O2+ -3.26 125.0957 C8H13O1+ -3.21 127.0748 C7H11O2+ -4.41 129.0695 C10H9+ -3.01 131.085 C10H11+ -4.12 133.0644 C9H9O1+ -2.99 133.1006 C10H13+ -4.45 135.0437 C8H7O2+ -2.64 135.0798 C9H11O1+ -4.81 135.1163 C10H15+ -4.03 137.0591 C8H9O2+ -4.44 137.0954 C9H13O1+ -5.12 139.0385 C7H7O3+ -3.35 139.0747 C8H11O2+ -4.75 139.1111 C9H15O1+ -4.7 143.0849 C11H11+ -4.47 144.0928 C11H12+ -3.93 145.0642 C10H9O1+ -4.12 145.1005 C11H13+ -4.77 147.0797 C10H11O1+ -5.1 147.1161 C11H15+ -5.06 149.059 C9H9O2+ -4.75 149.0954 C10H13O1+ -4.71 149.1319 C11H17+ -4.0 151.0746 C9H11O2+ -5.03 151.111 C10H15O1+ -4.99 153.0539 C8H9O3+ -4.69 153.0902 C9H13O2+ -5.3 155.0696 C8H11O3+ -4.32 155.0843 C12H11+ -8.0 156.0929 C12H12+ -2.99 157.0853 C8H13O3+ -3.96 157.1005 C12H13+ -4.4 159.0796 C11H11O1+ -5.34 159.1161 C12H15+ -4.68 161.0588 C10H9O2+ -5.64 161.0953 C11H13O1+ -4.98 161.1316 C12H17+ -5.56 162.103 C11H14O1+ -5.72 163.0745 C10H11O2+ -5.27 163.1109 C11H15O1+ -5.24 164.1184 C11H16O1+ -7.19 165.0901 C10H13O2+ -5.52 165.1264 C11H17O1+ -6.09 167.0695 C9H11O3+ -4.61 167.1058 C10H15O2+ -5.17 169.0852 C9H13O3+ -4.27 169.1003 C13H13+ -5.27 169.1211 C10H17O2+ -7.19 170.1082 C13H14+ -4.81 171.0797 C12H11O1+ -4.38 171.1008 C9H15O3+ -4.52 171.1161 C13H15+ -4.35 172.1238 C13H16+ -5.05 173.0593 C11H9O2+ -2.36 173.0952 C12H13O1+ -5.21 173.1315 C13H17+ -5.75 174.1026 C12H14O1+ -7.63 175.0746 C11H11O2+ -4.34 175.1108 C12H15O1+ -5.45 175.1471 C13H19+ -5.98 177.0903 C11H13O2+ -4.02 177.1264 C12H17O1+ -5.68 178.1343 C12H18O1+ -5.23 179.0695 C10H11O3+ -4.3 179.1054 C11H15O2+ -7.06 179.1421 C12H19O1+ -5.35 181.0851 C10H13O3+ -4.54 181.1002 C14H13+ -5.48 183.1006 C10H15O3+ -5.32 183.1162 C14H15+ -3.52 185.0952 C13H13O1+ -4.87 185.1315 C14H17+ -5.38 186.1032 C13H14O1+ -3.91 187.0749 C12H11O2+ -2.46 187.1108 C13H15O1+ -5.1 187.147 C14H19+ -6.13 189.0902 C12H13O2+ -4.29 189.1263 C13H17O1+ -5.85 190.1343 C13H18O1+ -4.9 191.0694 C11H11O3+ -4.55 191.1055 C12H15O2+ -6.09 191.1416 C13H19O1+ -7.63 193.0862 C11H13O3+ 1.44 193.101 C15H13+ -0.99 193.1204 C12H17O2+ -9.92 193.1583 C13H21O1+ -2.12 195.1006 C11H15O3+ -4.99 195.116 C15H15+ -4.33 197.0956 C14H13O1+ -2.55 197.1163 C11H17O3+ -4.7 197.1322 C15H17+ -1.5 199.1109 C14H15O1+ -4.29 201.0899 C13H13O2+ -5.53 201.1266 C14H17O1+ -4.01 203.0692 C12H11O3+ -5.27 203.1058 C13H15O2+ -4.25 203.142 C14H19O1+ -5.21 205.0851 C12H13O3+ -4.01 205.1213 C13H17O2+ -4.95 207.1166 C16H15+ -1.18 207.1374 C13H19O2+ -2.74 207.1737 C14H23O1+ -3.2 209.095 C15H13O1+ -5.27 209.116 C12H17O3+ -5.86 209.1334 C16H17+ 4.32 211.1112 C15H15O1+ -2.62 211.1478 C16H19+ -1.65 213.0906 C14H13O2+ -1.93 213.1263 C15H17O1+ -5.19 215.1057 C14H15O2+ -4.48 215.1419 C15H19O1+ -5.38 216.1136 C14H16O2+ -4.12 217.0857 C13H13O3+ -1.02 217.1214 C14H17O2+ -4.22 219.1006 C13H15O3+ -4.45 219.1367 C14H19O2+ -5.79 219.1736 C15H23O1+ -3.48 221.132 C17H17+ -2.24 223.1106 C16H15O1+ -5.17 223.1315 C13H19O3+ -6.18 225.0908 C15H13O2+ -0.94 225.1263 C16H17O1+ -4.91 225.1628 C17H21+ -4.44 227.1058 C15H15O2+ -3.8 227.1411 C16H19O1+ -8.62 229.1214 C15H17O2+ -4.0 229.1582 C16H21O1+ -2.23 231.1004 C14H15O3+ -5.08 231.1365 C15H19O2+ -6.35 233.152 C15H21O2+ -6.95 235.1106 C17H15O1+ -4.91 235.1316 C14H19O3+ -5.44 235.1677 C15H23O2+ -6.68 237.126 C17H17O1+ -5.93 237.1476 C14H21O3+ -3.92 238.134 C17H18O1+ -5.17 239.1055 C16H15O2+ -4.87 239.1424 C17H19O1+ -2.75 241.1212 C16H17O2+ -4.63 241.1583 C17H21O1+ -1.7 243.137 C16H19O2+ -3.98 245.1156 C15H17O3+ -6.63 245.1525 C16H21O2+ -4.57 247.1687 C16H23O2+ -2.31 249.1264 C18H17O1+ -4.04 249.1629 C19H21+ -3.61 251.1409 C18H19O1+ -8.59 253.1212 C17H17O2+ -4.41 253.1572 C18H21O1+ -5.96 255.1365 C17H19O2+ -5.75 257.1523 C17H21O2+ -5.13 259.1317 C16H19O3+ -4.55 265.1573 C19H21O1+ -5.32 267.1367 C18H19O2+ -4.75 269.1525 C18H21O2+ -4.16 271.1688 C18H23O2+ -1.74 275.1407 C20H19O1+ -8.57 277.1221 C19H17O2+ -0.78 285.147 C18H21O3+ -5.37 285.1827 C19H25O2+ -7.8 291.1369 C20H19O2+ -3.67 291.1733 C21H23O1+ -3.65 309.1468 C20H21O3+ -5.6 309.1831 C21H25O2+ -5.9 319.168 C22H23O2+ -3.99 327.1942 C21H27O3+ -3.93 333.1824 C23H25O2+ -7.58 337.1781 C22H25O3+ -5.14 341.2103 C22H29O3+ -2.46 345.2037 C21H29O4+ -6.8 351.1932 C23H27O3+ -6.51 359.2191 C22H31O4+ -7.24 369.2047 C23H29O4+ -3.65 387.2149 C23H31O5+ -4.42 PK$NUM_PEAK: 227 PK$PEAK: m/z int. rel.int. 59.0498 136953.78125 80 67.0542 201509.078125 118 69.0335 190995.921875 112 69.0699 227818.25 133 71.0491 125299.3828125 73 73.0648 350137.375 206 79.0542 257693.703125 151 81.0699 437138.875 257 83.0491 262868.125 154 83.0855 118461.359375 69 85.0648 130177.109375 76 91.0542 219844.125 129 93.0699 588084.0625 347 95.0491 351010.625 206 95.0855 548197.375 323 97.0284 155830.9375 91 97.0648 243820.375 143 99.0441 116694.9140625 68 99.0804 151941.484375 88 105.0699 518761.84375 306 107.0491 148721.34375 87 107.0855 819830.5 484 109.0648 478073.4375 282 109.1012 401048.375 236 111.0441 77007.5078125 44 111.0804 312276.0 183 113.0597 112620.328125 65 113.0961 108022.5859375 62 115.039 120604.2109375 70 117.0699 143388.0625 83 119.0491 92150.2734375 53 119.0855 935882.0625 553 121.0648 633229.875 373 121.1012 480174.1875 283 123.0441 135371.390625 79 123.0804 355940.125 209 123.1168 82946.65625 48 125.0597 394485.46875 232 125.0961 298232.65625 175 127.0754 243062.984375 142 129.0699 61589.13671875 35 131.0855 314296.625 185 133.0648 202969.171875 119 133.1012 597190.9375 352 135.0441 122098.5859375 71 135.0804 638951.875 377 135.1168 219422.9375 128 137.0597 484936.6875 286 137.0961 290862.65625 171 139.039 62367.06640625 35 139.0754 303963.0625 178 139.1118 271269.71875 159 143.0855 350512.15625 206 144.0934 64180.1171875 36 145.0648 112141.734375 65 145.1012 1202669.25 711 147.0804 448167.34375 264 147.1168 461030.75 271 149.0597 636918.625 376 149.0961 425244.65625 250 149.1325 82794.8359375 48 151.0754 299860.375 176 151.1118 181458.3125 106 153.0546 479409.8125 282 153.091 366114.25 215 155.0703 601011.25 354 155.0855 81924.875 47 155.1051 83230.578125 48 156.0934 59427.84765625 34 157.0859 458915.96875 270 157.1012 468055.34375 276 159.0804 337046.625 198 159.1168 731435.1875 432 161.0597 167466.375 98 161.0961 606625.5625 358 161.1325 265191.03125 156 162.1039 90555.1640625 52 163.0754 490208.03125 289 163.1118 274602.375 161 164.1196 97177.0078125 56 165.091 321831.28125 189 165.1274 129865.2421875 75 167.0703 335180.1875 197 167.1067 1648478.0 974 169.0859 592125.625 349 169.1012 183411.515625 107 169.1223 163320.0625 95 170.109 131667.6875 76 171.0804 208468.0 122 171.1016 106183.3046875 61 171.1168 404153.21875 238 172.1247 91573.5 53 173.0597 80890.1015625 46 173.0961 582063.625 343 173.1325 273225.4375 160 174.1039 74380.28125 43 175.0754 346476.46875 204 175.1118 473512.5 279 175.1481 233065.140625 136 177.091 229889.328125 135 177.1274 337118.0625 198 178.1352 67684.8984375 39 179.0703 528679.125 312 179.1067 221510.296875 130 179.1431 64039.109375 36 181.0859 911222.75 538 181.1012 92726.046875 53 181.1204 141907.140625 83 183.1016 317456.625 186 183.1168 262616.84375 154 185.0961 350229.71875 206 185.1325 406716.65625 239 186.1039 67841.8828125 39 187.0754 106956.84375 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