MassBank Record: AC000544



 Cercosporin; 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: AC000544
RECORD_TITLE: Cercosporin; 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$NAME: Cercosporin CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C29H26O10 CH$EXACT_MASS: 534.15258 CH$SMILES: C[C@H](CC1=C(C(=C2C(=O)C=C3C4=C5C(=CC(=O)C6=C(C(=C(C(=C56)C1=C42)C[C@@H](C)O)OC)O)OCO3)O)OC)O CH$IUPAC: InChI=1S/C29H26O10/c1-10(30)5-12-18-19-13(6-11(2)31)29(37-4)27(35)21-15(33)8-17-23(25(19)21)22-16(38-9-39-17)7-14(32)20(24(18)22)26(34)28(12)36-3/h7-8,10-11,30-31,34-35H,5-6,9H2,1-4H3/t10-,11-/m1/s1 CH$LINK: INCHIKEY MXLWQNCWIIZUQT-GHMZBOCLSA-N CH$LINK: CAS 35082-49-6 CH$LINK: PUBCHEM CID:91617 CH$LINK: CHEMSPIDER 10188562 CH$LINK: KNAPSACK C00002801
AC$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 3.63 AC$CHROMATOGRAPHY: NAPS_RTI 1206 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 355.0584 MS$FOCUSED_ION: PRECURSOR_M/Z 535.1593 MS$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: splash10-05o0-0009300000-9456e2d3b351ce4c038a PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 69.0341 C4H5O1+ 8.78 71.0495 C4H7O1+ 4.98 85.0651 C5H9O1+ 3.55 285.0894 C20H13O2+ -5.65 286.0612 C19H10O3+ -4.35 295.0746 C21H11O2+ -2.58 299.0691 C20H11O3+ -3.91 300.0763 C20H12O3+ -5.99 301.0845 C20H13O3+ -4.72 302.0562 C19H10O4+ -3.82 310.0617 C21H10O3+ -2.4 311.0692 C21H11O3+ -3.44 312.076 C21H12O3+ -6.72 313.0479 C20H9O4+ -5.2 313.0846 C21H13O3+ -4.22 314.057 C20H10O4+ -1.13 315.0628 C20H11O4+ -7.55 316.072 C20H12O4+ -3.18 317.0799 C20H13O4+ -2.94 323.0696 C22H11O3+ -2.07 324.0756 C22H12O3+ -7.7 325.0476 C21H9O4+ -5.93 325.0849 C22H13O3+ -3.14 326.0557 C21H10O4+ -5.07 327.0641 C21H11O4+ -3.3 328.0714 C21H12O4+ -4.9 329.0428 C20H9O5+ -4.98 329.0796 C21H13O4+ -3.74 330.0507 C20H10O5+ -4.74 330.0881 C21H14O4+ -1.69 337.0475 C22H9O4+ -6.02 337.0844 C23H13O3+ -4.52 338.055 C22H10O4+ -6.96 339.0642 C22H11O4+ -2.89 339.1014 C23H15O3+ -0.51 340.0714 C22H12O4+ -4.72 341.0427 C21H9O5+ -5.1 341.0797 C22H13O4+ -3.32 342.0507 C21H10O5+ -4.57 342.0882 C22H14O4+ -1.34 343.0586 C21H11O5+ -4.34 344.0667 C21H12O5+ -3.53 345.0749 C21H13O5+ -2.44 351.064 C23H11O4+ -3.36 352.0715 C23H12O4+ -4.28 353.0415 C29H5+ 8.26 353.0794 C23H13O4+ -4.06 354.0501 C22H10O5+ -6.11 354.088 C23H14O4+ -1.86 355.0584 C22H11O5+ -4.76 356.067 C22H12O5+ -2.57 357.0368 C21H9O6+ -7.14 357.0746 C22H13O5+ -3.2 358.0457 C21H10O6+ -4.12 358.0832 C22H14O5+ -1.03 359.0518 C28H7O1+ 7.39 359.0917 C22H15O5+ 0.85 360.0624 C21H12O6+ -1.18 365.0827 C24H13O4+ 5.12 366.0505 C23H10O5+ -4.82 367.0576 C23H11O5+ -6.78 367.0962 C24H15O4+ -0.77 368.0664 C23H12O5+ -4.12 369.036 C29H5O1+ 6.79 369.0746 C23H13O5+ -3.09 370.0452 C22H10O6+ -5.33 370.0842 C23H14O5+ 1.71 371.0525 C22H11O6+ -6.74 371.0909 C23H15O5+ -1.33 372.0613 C22H12O6+ -4.1 373.0695 C22H13O6+ -3.09 377.0785 C25H13O4+ -6.18 379.0569 C24H11O5+ -8.42 380.066 C24H12O5+ -5.04 381.0753 C24H13O5+ -1.16 382.0447 C23H10O6+ -6.48 382.0835 C24H14O5+ -0.18 383.052 C23H11O6+ -7.83 383.0876 C24H15O5+ -9.9 384.0612 C23H12O6+ -4.23 385.0314 C22H9O7+ -7.42 385.0703 C23H13O6+ -0.91 386.0392 C22H10O7+ -7.47 386.0783 C23H14O6+ -0.46 387.0474 C22H11O7+ -6.48 387.0869 C23H15O6+ 1.54 389.0608 C29H9O2+ 2.81 392.0687 C25H12O5+ 2.0 393.0768 C25H13O5+ 2.69 395.091 C25H15O5+ -1.0 396.0592 C24H12O6+ -9.16 397.0316 C23H9O7+ -6.69 397.0699 C24H13O6+ -1.89 398.0386 C23H10O7+ -8.75 398.0782 C24H14O6+ -0.7 399.0477 C23H11O7+ -5.54 399.0852 C24H15O6+ -2.77 400.0549 C23H12O7+ -7.09 401.0651 C23H13O7+ -1.15 402.0329 C29H6O3+ 4.38 405.0728 C26H13O5+ -7.26 407.1006 C19H19O10+ 8.23 408.0595 C25H12O6+ -8.15 409.0716 C25H13O6+ 2.32 411.0867 C25H15O6+ 0.96 412.0544 C24H12O7+ -8.1 413.064 C24H13O7+ -3.78 415.0819 C24H15O7+ 1.65 417.0581 C23H13O8+ -5.69 419.0763 C23H15O8+ 0.42 424.0926 C26H16O6+ -3.61 426.0736 C25H14O7+ 0.5 427.0805 C25H15O7+ -1.67 429.0575 C24H13O8+ -6.93 429.0995 C25H17O7+ 6.14 435.0844 C27H15O6+ -4.38 437.0632 C26H13O7+ -5.4 439.0796 C26H15O7+ -3.68 441.0565 C25H13O8+ -9.01 453.0938 C27H17O7+ -6.77 455.0739 C26H15O8+ -4.89 PK$NUM_PEAK: 140 PK$PEAK: m/z int. rel.int. 55.0186 283326.71875 53 59.0498 321527.75 60 69.0335 252597.25 47 71.0491 181409.421875 33 85.0648 227308.671875 42 285.091 222182.890625 41 286.0624 224881.921875 42 295.0754 205593.75 38 299.0703 253585.390625 47 300.0781 178224.921875 33 301.0859 284621.0625 53 302.0574 250400.40625 47 310.0624 213879.203125 40 311.0703 549641.75 104 312.0781 197412.0 36 313.0495 198781.953125 37 313.0859 269992.09375 50 314.0574 577267.3125 109 315.0652 394065.15625 74 316.073 624274.625 118 317.0808 218716.3125 40 323.0703 361596.1875 68 324.0781 242115.703125 45 325.0495 336653.125 63 325.0859 459172.3125 87 326.0574 363225.28125 68 327.0652 916338.625 174 328.073 474779.6875 90 329.0444 354060.0625 66 329.0808 405467.875 76 330.0523 307430.53125 57 330.0887 179896.984375 33 337.0495 183801.0625 34 337.0859 166945.671875 31 338.0574 183986.0625 34 339.0652 1000574.1875 190 339.1016 193826.34375 36 340.073 420155.375 79 341.0444 481156.125 91 341.0808 818951.25 156 342.0523 735073.375 139 342.0887 288567.96875 54 343.0601 834296.4375 158 344.0679 3382113.5 647 345.0757 526203.25 99 351.0652 456307.03125 86 352.073 537525.5 102 353.0386 416663.96875 78 353.0808 819094.0625 156 354.0523 987367.0 188 354.0887 193767.796875 36 355.0601 5214743.0 999 355.0927 279146.03125 52 356.0679 718180.9375 136 357.0393 746433.0625 142 357.0757 913490.3125 174 358.0472 297463.46875 56 358.0836 423840.0625 80 359.0491 489635.71875 92 359.0914 317099.90625 59 360.0628 167184.34375 31 365.0401 247730.15625 46 365.0808 237398.15625 44 366.0523 241042.328125 45 367.0601 1604157.75 306 367.0965 174196.234375 32 368.0679 2252866.25 431 369.0335 582127.625 110 369.0757 1694858.75 324 370.0472 1593081.5 304 370.0836 366015.6875 69 371.055 1994417.875 381 371.0914 243792.8125 45 372.0628 2400607.75 459 373.0707 1126080.125 214 377.0808 174640.375 32 379.0601 375878.8125 71 380.0679 429452.0625 81 381.0757 1049902.625 200 382.0472 979204.25 186 382.0836 549800.8125 104 383.055 4541185.0 869 383.0914 416979.53125 78 384.0628 3499025.25 669 385.0343 2622729.0 501 385.0707 2040134.875 390 386.0421 1305050.375 249 386.0785 673008.1875 128 387.0499 1355212.25 258 387.0863 420474.28125 79 389.0597 229502.4375 43 391.0544 315602.90625 59 392.0679 223226.75 41 393.0757 304857.5625 57 395.0505 1191214.625 227 395.0914 184660.578125 34 396.0628 1045997.8125 199 397.0343 188607.140625 35 397.0707 1627171.375 311 398.0421 824569.125 157 398.0785 804912.375 153 399.0499 3380341.5 647 399.0863 577366.1875 109 400.0577 3230590.25 618 401.0656 1871482.25 357 402.0311 604339.25 114 405.0757 167361.375 31 407.0446 216945.359375 40 407.0972 221337.890625 41 408.0628 382259.84375 72 409.0707 1083826.25 206 410.0379 284913.0 53 410.0848 536136.9375 101 411.0412 1214922.25 231 411.0863 427801.6875 81 412.0577 1696512.625 324 413.0656 3508072.5 671 414.0309 765677.3125 145 415.0812 4077674.0 780 416.0462 186695.046875 34 417.0605 884237.0625 168 419.0761 302254.375 56 423.0398 502513.53125 95 424.0519 181375.703125 33 424.0941 249669.828125 46 425.0612 568520.5625 108 426.0734 459168.6875 87 427.0388 540521.75 102 427.0812 909637.125 173 428.0434 744548.4375 141 429.0605 447318.96875 84 429.0969 249614.46875 46 435.0863 172159.921875 32 437.0656 926967.0625 176 439.0812 303118.625 57 440.0452 208476.640625 38 441.0605 1626099.75 310 443.0704 441011.25 83 453.0969 308263.875 58 455.0761 219539.328125 41 //

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