MassBank Record: AC000123



 Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000123
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=35; 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
COMMENT: CONFIDENCE commercial standard

CH$NAME: Diacetoxyscirpenol CH$NAME: Anguidine, Anguidin CH$NAME: (3beta,4alpha,12R)-3-Hydroxy-12,13-epoxytrichothec-9-ene-4,15-diyl diacetate CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C19H26O7 CH$EXACT_MASS: 366.16785 CH$SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C CH$IUPAC: InChI=1S/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14-,15-,16-,17-,18-,19-/m1/s1 CH$LINK INCHIKEY: AUGQEEXBDZWUJY-ZLJUKNTDSA-N CH$LINK: CAS 2270-40-8 CH$LINK: PUBCHEM CID:91518 CH$LINK: CHEMSPIDER 82639 CH$LINK: KNAPSACK C00003129
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$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 3.1 AC$CHROMATOGRAPHY: NAPS_RTI 795 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 105.0698 MS$FOCUSED_ION: PRECURSOR_M/Z 367.1746 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0a6r-1920000000-159482ebd3fbbc6d382a PK$ANNOTATION: m/z tentative_formula mass error(ppm) 67.0546 C5H7+ 5.43 69.0339 C4H5O1+ 5.88 79.0545 C6H7+ 3.34 81.0702 C6H9+ 3.85 83.0494 C5H7O1+ 3.06 85.0286 C4H5O2+ 2.31 91.0543 C7H7+ 0.7 93.0699 C7H9+ 0.13 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 97.0648 C6H9O1+ 0.02 105.0698 C8H9+ -0.84 107.049 C7H7O1+ -1.36 107.0854 C8H11+ -1.31 109.0646 C7H9O1+ -1.82 111.0437 C6H7O2+ -3.21 113.0595 C6H9O2+ -1.84 117.0696 C9H9+ -2.46 119.049 C8H7O1+ -1.23 119.0852 C9H11+ -2.86 121.0644 C8H9O1+ -3.29 123.0438 C7H7O2+ -2.08 123.08 C8H11O1+ -3.66 125.0592 C7H9O2+ -4.06 129.0692 C10H9+ -5.33 131.0849 C10H11+ -4.88 133.0643 C9H9O1+ -3.74 133.1005 C10H13+ -5.2 135.0798 C9H11O1+ -4.81 137.0591 C8H9O2+ -4.44 139.0749 C8H11O2+ -3.31 141.0539 C7H9O3+ -5.09 141.0692 C11H9+ -4.88 142.0771 C11H10+ -4.32 143.0697 C7H11O3+ -3.98 143.0849 C11H11+ -4.47 145.0639 C10H9O1+ -6.19 145.1005 C11H13+ -4.77 147.0798 C10H11O1+ -4.42 147.116 C11H15+ -5.74 149.0589 C9H9O2+ -5.42 149.0953 C10H13O1+ -5.38 155.0845 C12H11+ -6.71 156.0925 C12H12+ -5.55 157.1004 C12H13+ -5.04 159.0797 C11H11O1+ -4.71 159.116 C12H15+ -5.3 161.0952 C11H13O1+ -5.6 161.1316 C12H17+ -5.56 163.1109 C11H15O1+ -5.24 167.0693 C9H11O3+ -5.81 168.0925 C13H12+ -5.15 169.1003 C13H13+ -5.27 171.0796 C12H11O1+ -4.97 171.1159 C13H15+ -5.52 173.0954 C12H13O1+ -4.06 173.1316 C13H17+ -5.18 175.1108 C12H15O1+ -5.45 177.1266 C12H17O1+ -4.55 181.1 C14H13+ -6.58 183.1159 C14H15+ -5.16 185.0949 C13H13O1+ -6.49 187.0747 C12H11O2+ -3.53 187.1107 C13H15O1+ -5.63 189.1263 C13H17O1+ -5.85 193.1003 C15H13+ -4.62 193.1212 C12H17O2+ -5.78 196.0874 C14H12O1+ -4.47 199.1107 C14H15O1+ -5.29 201.1264 C14H17O1+ -5.0 203.1057 C13H15O2+ -4.75 205.1214 C13H17O2+ -4.47 211.1107 C15H15O1+ -4.99 217.1212 C14H17O2+ -5.14 219.1367 C14H19O2+ -5.79 229.1212 C15H17O2+ -4.87 247.1317 C15H19O3+ -4.77 265.1423 C15H21O4+ -4.3 289.1417 C17H21O4+ -6.02 307.1523 C17H23O5+ -5.54 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 67.0542 71311.546875 44 69.0335 107260.9921875 68 79.0542 195484.015625 124 81.0699 467309.4375 300 83.0491 58340.0078125 36 85.0284 59515.4140625 37 91.0542 115117.09375 73 93.0699 413808.34375 265 95.0491 440986.03125 283 95.0855 232289.390625 148 97.0648 390836.03125 250 105.0699 1552034.875 999 107.0491 194525.640625 124 107.0855 527089.0625 338 109.0648 436876.03125 280 111.0441 65097.5625 40 113.0597 354076.8125 227 117.0699 105647.484375 67 119.0491 67956.1484375 42 119.0855 265709.6875 170 121.0648 538071.8125 345 123.0441 102527.2734375 65 123.0804 803103.125 516 125.0597 629797.75 404 129.0699 142248.96875 90 131.0855 411991.53125 264 133.0648 107294.921875 68 133.1012 212515.515625 135 135.0804 107326.046875 68 137.0597 137142.609375 87 139.0754 80201.65625 50 141.0546 77398.6875 48 141.0699 97186.328125 61 142.0777 129799.0234375 82 143.0703 92402.9375 58 143.0855 460226.4375 295 145.0648 101162.1953125 64 145.1012 428009.3125 274 147.0804 196908.5 125 147.1168 163776.390625 104 149.0597 67303.78125 42 149.0961 73030.859375 46 155.0855 220196.34375 140 156.0934 83290.8671875 52 157.1012 581016.0 373 159.0804 256980.375 164 159.1168 560622.8125 360 161.0961 318194.40625 204 161.1325 54696.08984375 34 163.1118 155829.171875 99 167.0703 49862.48046875 31 168.0934 210062.84375 134 169.1012 208373.375 133 171.0804 68674.7421875 43 171.1168 378028.09375 242 173.0961 237106.65625 151 173.1325 464618.28125 298 175.1118 393819.53125 252 177.1274 70646.703125 44 181.1012 153549.125 97 183.1168 687048.75 441 185.0961 87058.703125 55 187.0754 53235.2578125 33 187.1118 354677.5625 227 189.1274 165550.53125 105 193.1012 140355.765625 89 193.1223 61303.171875 38 196.0883 111029.9921875 70 199.1118 738650.25 474 201.1274 832194.5625 535 203.1067 65039.94921875 40 205.1223 105857.0703125 67 211.1118 357784.28125 229 217.1223 345566.90625 221 219.138 222084.890625 142 229.1223 763834.8125 491 247.1329 600691.6875 386 265.1434 148405.484375 94 289.1434 102980.9609375 65 307.154 241617.75 154 //