MassBank Record: AC000390



 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000390
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; R=17500; [M-H2O+H]+
DATE: 2017.07.07
AUTHORS: , Derek Holzscherer, Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 3-Acetyldeoxynivalenol CH$NAME: 3-monoacetyldeoxynivalenol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C17H22O7 CH$EXACT_MASS: 338.13654 CH$SMILES: CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1 CH$LINK: INCHIKEY ADFIQZBYNGPCGY-HTJQZXIKSA-N CH$LINK: CAS 50722-38-8 CH$LINK: PUBCHEM CID:5458510 CH$LINK: CHEMSPIDER 94569 CH$LINK: COMPTOX DTXSID60891850
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-APCI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION APCI AC$MASS_SPECTROMETRY: SPRAY_CURRENT 3.5 AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40(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$CHROMATOGRAPHY: RETENTION_TIME 2.77 AC$CHROMATOGRAPHY: NAPS_RTI 733 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 215.1078 MS$FOCUSED_ION: PRECURSOR_M/Z 321.1327 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-0q4r-1920000000-41b8f672d07a5317a12f PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 83.0498 C5H7O1+ 7.87 91.0546 C7H7+ 4.0 93.0703 C7H9+ 4.43 95.05 C6H7O1+ 8.98 97.0654 C6H9O1+ 6.2 105.0703 C8H9+ 3.92 107.0502 C7H7O1+ 9.85 107.0859 C8H11+ 3.36 109.0293 C6H5O2+ 8.22 109.0647 C7H9O1+ -0.9 110.0733 C7H10O1+ 6.14 111.0448 C6H7O2+ 6.7 111.0814 C7H11O1+ 8.55 117.07 C9H9+ 0.96 119.0853 C9H11+ -2.02 121.0647 C8H9O1+ -0.81 123.0447 C7H7O2+ 5.23 125.06 C7H9O2+ 2.33 128.0621 C10H8+ 0.3 129.0701 C10H9+ 1.64 131.0866 C10H11+ 8.09 133.0648 C9H9O1+ 0.02 133.1012 C10H13+ 0.06 135.0449 C8H7O2+ 6.25 135.0806 C9H11O1+ 1.11 137.0605 C8H9O2+ 5.78 141.07 C11H9+ 0.79 142.0783 C11H10+ 4.12 143.0861 C11H11+ 3.91 145.0659 C10H9O1+ 7.6 145.1025 C11H13+ 9.01 147.0804 C10H11O1+ -0.34 147.116 C11H15+ -5.74 149.0958 C10H13O1+ -2.03 151.04 C8H7O3+ 6.85 151.0752 C9H11O2+ -1.06 153.0549 C8H9O3+ 1.84 154.0784 C12H10+ 4.45 155.0865 C12H11+ 6.19 156.0935 C12H12+ 0.86 157.1008 C12H13+ -2.5 158.073 C11H10O1+ 2.38 159.0804 C11H11O1+ -0.31 159.1168 C12H15+ -0.28 161.0592 C10H9O2+ -3.15 161.0961 C11H13O1+ -0.01 163.0745 C10H11O2+ -5.27 165.0704 C13H9+ 3.1 167.0863 C13H11+ 4.55 169.1013 C13H13+ 0.64 171.0817 C12H11O1+ 7.31 171.1178 C13H15+ 5.59 173.0966 C12H13O1+ 2.88 175.0752 C11H11O2+ -0.91 175.1119 C12H15O1+ 0.83 177.0918 C11H13O2+ 4.45 179.0709 C10H11O3+ 3.52 182.0722 C13H10O1+ -2.33 185.0969 C13H13O1+ 4.31 187.0761 C12H11O2+ 3.96 187.1125 C13H15O1+ 3.99 189.0921 C12H13O2+ 5.75 191.1084 C12H15O2+ 9.08 197.0813 C10H13O4+ 2.37 197.0971 C14H13O1+ 5.06 199.1124 C14H15O1+ 3.24 201.0911 C13H13O2+ 0.44 203.1074 C13H15O2+ 3.62 205.1243 C13H17O2+ 9.67 213.0904 C14H13O2+ -2.87 215.1078 C14H15O2+ 5.28 219.101 C13H15O3+ -2.62 225.0906 C15H13O2+ -1.83 231.1024 C14H15O3+ 3.57 233.1183 C14H17O3+ 4.61 243.1006 C15H15O3+ -4.01 261.1135 C15H17O4+ 5.22 279.1205 C15H19O5+ -7.87 PK$NUM_PEAK: 103 PK$PEAK: m/z int. rel.int. 52.893 2117.644775390625 48 53.0396 1870.626953125 43 53.5396 1757.9637451171875 40 58.6797 1855.9666748046875 42 60.2905 2213.770263671875 51 63.6412 1759.0826416015625 40 64.5878 1960.526123046875 45 66.4195 1932.4873046875 44 67.055 2654.795654296875 61 69.0343 9012.2939453125 211 69.0707 2192.614501953125 50 74.8764 1792.784912109375 41 79.0542 28358.591796875 666 81.0707 16392.63671875 384 83.0491 2355.09521484375 54 91.0542 14003.3037109375 328 91.7184 2058.786865234375 47 93.0699 20876.853515625 490 95.0491 13638.9794921875 320 97.0648 13456.091796875 315 104.9744 2607.978515625 60 105.0699 21204.607421875 498 106.8749 2117.41455078125 48 107.0491 4213.57421875 98 107.0855 14948.232421875 350 109.0284 23726.994140625 557 109.0648 34382.37890625 808 110.0726 2158.797607421875 49 111.0441 8987.7119140625 210 111.0804 2932.47802734375 68 111.8314 2373.500732421875 54 117.0699 5622.16748046875 131 119.0855 12358.4501953125 290 121.0648 9581.8203125 224 123.0441 17314.091796875 406 125.0597 15854.1982421875 372 128.0621 2577.6015625 59 129.0699 4708.58984375 109 131.0855 12136.623046875 284 133.0648 4447.5078125 103 133.1012 3455.9033203125 80 135.0441 4467.345703125 104 135.0804 14536.32421875 341 137.0597 16428.12890625 385 141.0699 2904.972412109375 67 142.0777 9183.4912109375 215 143.0855 13099.0771484375 307 145.0648 4784.89111328125 111 145.1012 19405.142578125 455 146.6381 2193.052490234375 50 147.0804 18540.978515625 435 147.1168 3798.8466796875 88 149.0961 3649.844970703125 84 151.039 3869.77978515625 90 151.0754 4680.39306640625 109 153.0546 11218.5419921875 263 153.5987 2578.218994140625 59 154.0777 2500.57861328125 57 155.0855 2579.84814453125 59 156.0934 4527.29296875 105 157.1012 18629.10546875 437 158.0726 3246.720947265625 75 159.0804 22306.05078125 524 159.1168 15797.41015625 370 161.0597 2924.3642578125 67 161.0961 11753.873046875 275 163.0754 20868.458984375 490 165.0699 2380.671142578125 55 167.0855 3275.400390625 76 169.1012 19542.453125 459 171.0804 4515.97705078125 105 171.1168 8985.9814453125 210 172.0902 3537.111328125 82 173.0961 33442.50390625 786 175.0754 18865.91015625 443 175.1118 26157.8671875 614 177.091 4721.0341796875 110 179.0703 4948.15283203125 115 182.0726 5170.689453125 120 185.0961 29253.068359375 687 187.0754 4635.32568359375 108 187.1118 26187.337890625 615 189.091 17128.01953125 402 191.1067 2607.416748046875 60 197.0808 6065.31689453125 141 197.0961 25387.595703125 596 199.1118 3840.925537109375 89 201.091 13499.908203125 316 203.1067 36644.89453125 861 205.1223 3229.56201171875 75 213.091 14418.298828125 338 215.1067 42468.2734375 999 219.1016 3914.756591796875 91 224.0436 2314.2041015625 53 225.091 3556.32470703125 82 231.1016 13404.36328125 314 233.1172 8880.357421875 208 243.1016 4983.3037109375 116 261.1121 21791.900390625 512 279.1227 10196.068359375 239 286.5047 2262.688720703125 52 305.2933 2495.7177734375 57 315.7022 2275.841552734375 52 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)