MassBank Record: AC000119



 3,15-diacetyldeoxynivalenol; 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: AC000119
RECORD_TITLE: 3,15-diacetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE isolated standard

CH$NAME: 3,15-diacetyldeoxynivalenol CH$NAME: 3,15-Bis(acetyloxy)-12,13-epoxy-7-hydroxytrichothec-9-en-8-one (3alpha)- CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C19H24O8 CH$EXACT_MASS: 380.1471 CH$SMILES: CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C CH$IUPAC: InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15?,16-,17-,18-,19+/m1/s1 CH$LINK INCHIKEY: RANGFOQREJPKIH-QZQWDYNDSA-N CH$LINK: CAS 99604-10-1 CH$LINK: PUBCHEM CID:21120844
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.22 AC$CHROMATOGRAPHY: NAPS_RTI 860 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 137.0592 MS$FOCUSED_ION: PRECURSOR_M/Z 381.1538 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0550-1900000000-c802f42a8def55889bb6 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 67.0548 C5H7+ 8.41 69.034 C4H5O1+ 7.33 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 83.0495 C5H7O1+ 4.26 91.0544 C7H7+ 1.8 93.0701 C7H9+ 2.28 95.0493 C6H7O1+ 1.62 97.0649 C6H9O1+ 1.05 105.0699 C8H9+ 0.11 107.0491 C7H7O1+ -0.43 107.0854 C8H11+ -1.31 109.0647 C7H9O1+ -0.9 111.044 C6H7O2+ -0.5 113.0595 C6H9O2+ -1.84 115.054 C9H7+ -2.05 117.0697 C9H9+ -1.61 119.0489 C8H7O1+ -2.07 119.0853 C9H11+ -2.02 121.0645 C8H9O1+ -2.46 123.0438 C7H7O2+ -2.08 124.0514 C7H8O2+ -3.89 125.0593 C7H9O2+ -3.26 128.0616 C10H8+ -3.61 129.0694 C10H9+ -3.78 130.0772 C10H10+ -3.95 131.085 C10H11+ -4.12 133.0643 C9H9O1+ -3.74 133.1008 C10H13+ -2.95 135.0436 C8H7O2+ -3.38 135.08 C9H11O1+ -3.33 136.0513 C8H8O2+ -4.28 137.0592 C8H9O2+ -3.71 141.0692 C11H9+ -4.88 142.0771 C11H10+ -4.32 143.0849 C11H11+ -4.47 144.0928 C11H12+ -3.93 145.0643 C10H9O1+ -3.43 145.1006 C11H13+ -4.08 147.0798 C10H11O1+ -4.42 149.0591 C9H9O2+ -4.08 149.0956 C10H13O1+ -3.37 151.0385 C8H7O3+ -3.09 152.0614 C12H8+ -4.35 153.054 C8H9O3+ -4.04 153.069 C12H9+ -5.8 154.077 C12H10+ -4.63 155.0847 C12H11+ -5.42 157.0645 C11H9O1+ -1.9 157.1005 C12H13+ -4.4 158.0719 C11H10O1+ -4.58 159.0798 C11H11O1+ -4.09 159.116 C12H15+ -5.3 161.059 C10H9O2+ -4.4 161.0953 C11H13O1+ -4.98 162.067 C10H10O2+ -3.29 163.0746 C10H11O2+ -4.66 165.0691 C13H9+ -4.77 167.0846 C13H11+ -5.63 169.1004 C13H13+ -4.68 170.0716 C12H10O1+ -6.02 171.0797 C12H11O1+ -4.38 172.0875 C12H12O1+ -4.51 173.0953 C12H13O1+ -4.63 174.0668 C11H10O2+ -4.22 175.0746 C11H11O2+ -4.34 175.1105 C12H15O1+ -7.16 177.0904 C11H13O2+ -3.46 179.085 C14H11+ -3.02 182.0719 C13H10O1+ -3.98 185.0954 C13H13O1+ -3.79 187.0744 C12H11O2+ -5.13 187.1108 C13H15O1+ -5.1 188.0823 C12H12O2+ -4.71 189.0902 C12H13O2+ -4.29 195.0795 C14H11O1+ -4.87 197.0953 C14H13O1+ -4.07 198.0668 C13H10O2+ -3.71 200.0824 C13H12O2+ -3.93 201.0902 C13H13O2+ -4.04 203.1059 C13H15O2+ -3.76 213.0901 C14H13O2+ -4.28 215.1059 C14H15O2+ -3.55 219.1009 C13H15O3+ -3.08 225.0899 C15H13O2+ -4.94 231.1006 C14H15O3+ -4.21 PK$NUM_PEAK: 86 PK$PEAK: m/z int. rel.int. 67.0542 94986.5546875 62 69.0335 178006.703125 117 79.0542 648721.375 431 81.0699 544635.75 362 83.0491 68563.0078125 44 91.0542 235056.484375 155 93.0699 128809.625 84 95.0491 293233.53125 194 97.0648 324537.0 215 105.0699 358632.9375 238 107.0491 415040.78125 275 107.0855 79495.6484375 52 109.0648 542759.625 361 111.0441 50953.73828125 32 113.0597 221417.890625 146 115.0542 77695.71875 50 117.0699 161763.890625 106 119.0491 56841.921875 36 119.0855 155774.046875 102 121.0648 216609.8125 143 123.0441 229704.90625 152 124.0519 90780.8359375 59 125.0597 551604.875 366 128.0621 103726.046875 68 129.0699 267588.875 177 130.0777 54798.65234375 35 131.0855 234463.609375 155 133.0648 212113.828125 140 133.1012 77682.421875 50 135.0441 177319.75 117 135.0804 218877.125 144 136.0519 66518.3671875 43 137.0597 1499225.625 999 141.0699 174552.796875 115 142.0777 333560.9375 221 143.0855 185418.90625 122 144.0934 80063.1953125 52 145.0648 176857.5625 116 145.1012 375634.0625 249 147.0804 123037.3046875 81 149.0597 53244.98046875 34 149.0961 50639.52734375 32 151.039 71245.203125 46 152.0621 71589.0859375 46 153.0546 165207.046875 109 153.0699 52484.4921875 34 154.0777 196892.46875 130 155.0855 133773.953125 88 157.0648 83097.3671875 54 157.1012 450930.3125 299 158.0726 201715.9375 133 159.0804 304725.28125 202 159.1168 185022.671875 122 161.0597 198247.765625 131 161.0961 164824.84375 108 162.0675 70259.171875 45 163.0754 205632.03125 136 165.0699 49658.23828125 32 167.0855 164829.46875 108 169.1012 291003.75 193 170.0726 92521.5234375 60 171.0804 161889.171875 106 172.0883 129734.3046875 85 173.0961 354522.46875 235 174.0675 168818.9375 111 175.0754 553970.75 368 175.1118 142748.734375 94 177.091 101851.5546875 66 179.0855 92531.3125 60 182.0726 150518.96875 99 185.0961 480432.03125 319 187.0754 93117.3828125 61 187.1118 191318.359375 126 188.0832 131360.328125 86 189.091 301476.84375 200 195.0804 116166.1640625 76 197.0961 242699.578125 160 198.0675 340899.09375 226 200.0832 66193.296875 43 201.091 116686.9140625 76 203.1067 433168.125 287 213.091 430849.53125 286 215.1067 187938.6875 124 219.1016 59209.8828125 38 225.091 62679.58984375 40 231.1016 157550.359375 104 //