MassBank Record: AC000385



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

ACCESSION: AC000385
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 40; R=17500; [M+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$FOCUSED_ION: BASE_PEAK 213.0904 MS$FOCUSED_ION: PRECURSOR_M/Z 339.1433 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$SPLASH: splash10-0gy9-1930000000-ee738b6e687dc66edab8 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 79.0548 C6H7+ 7.13 83.0498 C5H7O1+ 7.87 91.0545 C7H7+ 2.9 93.0703 C7H9+ 4.43 95.05 C6H7O1+ 8.98 97.0655 C6H9O1+ 7.23 99.0445 C5H7O2+ 4.48 105.0702 C8H9+ 2.97 107.0502 C7H7O1+ 9.85 107.0859 C8H11+ 3.36 109.0649 C7H9O1+ 0.94 111.0448 C6H7O2+ 6.7 113.0608 C6H9O2+ 9.66 117.07 C9H9+ 0.96 119.086 C9H11+ 3.86 121.0658 C8H9O1+ 8.28 123.0445 C7H7O2+ 3.61 125.0602 C7H9O2+ 3.93 128.0621 C10H8+ 0.3 129.07 C10H9+ 0.87 131.0855 C10H11+ -0.31 133.0646 C9H9O1+ -1.49 135.0448 C8H7O2+ 5.51 135.0807 C9H11O1+ 1.85 136.0523 C8H8O2+ 3.07 137.0603 C8H9O2+ 4.32 141.07 C11H9+ 0.79 142.0787 C11H10+ 6.94 143.0856 C11H11+ 0.42 145.0641 C10H9O1+ -4.81 145.1007 C11H13+ -3.39 147.0804 C10H11O1+ -0.34 149.0596 C9H9O2+ -0.72 149.0962 C10H13O1+ 0.66 151.0397 C8H7O3+ 4.86 151.0752 C9H11O2+ -1.06 153.055 C8H9O3+ 2.5 154.0783 C12H10+ 3.8 155.0864 C12H11+ 5.55 157.0655 C11H9O1+ 4.47 157.101 C12H13+ -1.22 158.0729 C11H10O1+ 1.75 159.0809 C11H11O1+ 2.83 159.1167 C12H15+ -0.9 161.0591 C10H9O2+ -3.77 161.096 C11H13O1+ -0.63 162.0682 C10H10O2+ 4.11 163.0749 C10H11O2+ -2.82 165.0925 C10H13O2+ 9.01 167.086 C13H11+ 2.75 169.1017 C13H13+ 3.0 170.0716 C12H10O1+ -6.02 171.0811 C12H11O1+ 3.8 172.088 C12H12O1+ -1.6 173.0968 C12H13O1+ 4.03 174.0687 C11H10O2+ 6.7 175.075 C11H11O2+ -2.06 175.1122 C12H15O1+ 2.55 177.0918 C11H13O2+ 4.45 179.0709 C10H11O3+ 3.52 179.0845 C14H11+ -5.81 182.0722 C13H10O1+ -2.33 183.0807 C13H11O1+ 1.37 185.0968 C13H13O1+ 3.77 187.0763 C12H11O2+ 5.02 187.1124 C13H15O1+ 3.45 188.082 C12H12O2+ -6.31 189.092 C12H13O2+ 5.22 191.0708 C11H11O3+ 2.77 191.1083 C12H15O2+ 8.56 193.0857 C11H13O3+ -1.15 195.0806 C14H11O1+ 0.77 197.0968 C14H13O1+ 3.54 198.0693 C13H10O2+ 8.92 201.0911 C13H13O2+ 0.44 203.1076 C13H15O2+ 4.61 205.085 C12H13O3+ -4.5 213.0904 C14H13O2+ -2.87 215.108 C14H15O2+ 6.21 219.1011 C13H15O3+ -2.16 223.0954 C12H15O4+ -4.86 225.0905 C15H13O2+ -2.27 231.1022 C14H15O3+ 2.71 233.1183 C14H17O3+ 4.61 243.0997 C15H15O3+ -7.71 249.1127 C14H17O4+ 2.26 261.114 C15H17O4+ 7.14 279.1247 C15H19O5+ 7.17 PK$NUM_PEAK: 90 PK$PEAK: m/z int. rel.int. 69.0343 45478.18359375 189 79.0542 53106.41796875 221 81.0707 56695.328125 237 83.0491 13087.4521484375 53 91.0542 22082.90625 91 93.0699 25838.658203125 107 95.0491 36548.96484375 152 97.0648 37356.2265625 155 99.0441 14434.2451171875 59 105.0699 31928.2109375 133 107.0491 56621.27734375 236 107.0855 13291.6796875 54 109.0648 82217.9765625 344 111.0441 11763.5263671875 48 113.0597 9773.89453125 40 117.0699 21552.85546875 89 119.0855 18749.94140625 77 121.0648 29697.45703125 123 123.0441 45754.890625 191 125.0597 122358.8125 512 128.0621 10620.4013671875 43 129.0699 25937.169921875 107 131.0855 25864.66796875 107 133.0648 27919.142578125 116 135.0441 15103.0224609375 62 135.0804 42725.921875 178 136.0519 16798.48046875 69 137.0597 194939.890625 817 141.0699 16642.447265625 68 142.0777 21948.685546875 91 143.0855 30614.529296875 127 145.0648 30925.849609375 128 145.1012 36316.8984375 151 147.0804 41083.7421875 171 149.0597 21907.62109375 90 149.0961 18179.701171875 75 151.039 20904.19140625 86 151.0754 11967.9951171875 49 153.0546 33371.35546875 139 154.0777 11923.4013671875 49 155.0855 21980.095703125 91 157.0648 17795.216796875 73 157.1012 84666.7578125 354 158.0726 13821.68359375 57 159.0804 75204.546875 314 159.1168 37437.30078125 156 161.0597 66503.5 278 161.0961 35935.375 149 162.0675 9939.44921875 40 163.0754 65151.18359375 272 165.091 12210.5380859375 50 167.0855 34559.56640625 144 169.1012 37180.52734375 155 170.0726 10571.77734375 43 171.0804 29304.138671875 122 172.0883 13950.1181640625 57 173.0961 86433.2578125 361 174.0675 33841.078125 141 175.0754 192593.875 807 175.1118 44963.48046875 187 177.091 51008.70703125 213 179.0703 10122.2548828125 41 179.0855 10043.3701171875 41 182.0726 15397.0810546875 63 183.0804 15334.3935546875 63 185.0961 124742.59375 522 187.0754 27489.859375 114 187.1118 60429.93359375 252 188.0832 20885.859375 86 189.091 123445.2890625 517 191.0703 11921.361328125 49 191.1067 16652.6015625 68 193.0859 22484.529296875 93 195.0804 30835.40234375 128 197.0961 47997.23828125 200 198.0675 52761.57421875 220 201.091 136875.9375 573 203.1067 206768.5 867 205.0859 33932.19921875 141 213.091 238168.859375 999 215.1067 62891.9765625 263 219.1016 51582.6171875 215 223.0965 11517.853515625 47 225.091 18023.591796875 74 231.1016 177247.625 743 233.1172 16690.4140625 69 243.1016 24331.26953125 101 249.1121 18950.806640625 78 261.1121 24872.171875 103 279.1227 89184.2578125 373 //

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