ACCESSION: MSBNK-AAFC-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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