MassBank Record: AC000122



 Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000122
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$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$SPLASH: splash10-0a6s-1930000000-a6bf9af05302f27d0c50 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.0339 C4H5O1+ 5.88 79.0545 C6H7+ 3.34 81.0702 C6H9+ 3.85 83.0494 C5H7O1+ 3.06 91.0542 C7H7+ -0.4 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+ -3.21 113.0594 C6H9O2+ -2.72 117.0695 C9H9+ -3.31 119.0488 C8H7O1+ -2.91 119.0852 C9H11+ -2.86 121.0644 C8H9O1+ -3.29 123.0439 C7H7O2+ -1.27 123.08 C8H11O1+ -3.66 125.0592 C7H9O2+ -4.06 129.0694 C10H9+ -3.78 131.0849 C10H11+ -4.88 133.0643 C9H9O1+ -3.74 133.1006 C10H13+ -4.45 135.0798 C9H11O1+ -4.81 137.059 C8H9O2+ -5.17 139.0748 C8H11O2+ -4.03 141.0539 C7H9O3+ -5.09 141.0691 C11H9+ -5.59 142.0769 C11H10+ -5.73 143.0698 C7H11O3+ -3.29 143.0849 C11H11+ -4.47 145.0642 C10H9O1+ -4.12 145.1005 C11H13+ -4.77 147.0797 C10H11O1+ -5.1 147.1162 C11H15+ -4.38 149.059 C9H9O2+ -4.75 149.0952 C10H13O1+ -6.05 151.0746 C9H11O2+ -5.03 155.0697 C8H11O3+ -3.68 155.0847 C12H11+ -5.42 156.0926 C12H12+ -4.91 157.1004 C12H13+ -5.04 159.0797 C11H11O1+ -4.71 159.1159 C12H15+ -5.93 161.0952 C11H13O1+ -5.6 161.1315 C12H17+ -6.18 163.1109 C11H15O1+ -5.24 167.0695 C9H11O3+ -4.61 168.0925 C13H12+ -5.15 169.1003 C13H13+ -5.27 171.0791 C12H11O1+ -7.89 171.1158 C13H15+ -6.1 173.0954 C12H13O1+ -4.06 173.1315 C13H17+ -5.75 175.1108 C12H15O1+ -5.45 177.1264 C12H17O1+ -5.68 181.1001 C14H13+ -6.03 183.1159 C14H15+ -5.16 185.0954 C13H13O1+ -3.79 185.1316 C14H17+ -4.84 187.1107 C13H15O1+ -5.63 189.1264 C13H17O1+ -5.32 191.142 C13H19O1+ -5.54 193.1003 C15H13+ -4.62 193.1213 C12H17O2+ -5.26 196.0874 C14H12O1+ -4.47 199.1107 C14H15O1+ -5.29 201.1264 C14H17O1+ -5.0 203.1055 C13H15O2+ -5.73 205.1215 C13H17O2+ -3.98 211.1107 C15H15O1+ -4.99 217.1212 C14H17O2+ -5.14 219.1368 C14H19O2+ -5.33 229.1211 C15H17O2+ -5.31 235.1319 C14H19O3+ -4.16 247.1316 C15H19O3+ -5.17 265.142 C15H21O4+ -5.43 289.142 C17H21O4+ -4.98 307.1524 C17H23O5+ -5.22 367.1728 C19H27O7+ -6.33 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 69.0335 72678.6171875 52 79.0542 112897.578125 81 81.0699 355549.46875 258 83.0491 62772.44140625 44 91.0542 90610.0 65 93.0699 338892.46875 246 95.0491 315272.53125 228 95.0855 176624.765625 127 97.0648 336637.25 244 105.0699 1371039.375 999 107.0491 128408.46875 92 107.0855 438803.375 319 109.0648 371406.71875 269 111.0441 56028.921875 39 113.0597 302480.0 219 117.0699 65106.859375 46 119.0491 57503.09375 40 119.0855 206697.578125 149 121.0648 457555.375 332 123.0441 84835.5234375 60 123.0804 797840.1875 580 125.0597 587250.9375 427 129.0699 91349.9375 65 131.0855 291308.40625 211 133.0648 83420.234375 59 133.1012 161390.046875 116 135.0804 77340.9765625 55 137.0597 122690.21875 88 139.0754 76666.0234375 54 141.0546 75296.875 53 141.0699 66198.265625 47 142.0777 67977.46875 48 143.0703 94086.140625 67 143.0855 365583.625 265 145.0648 82329.3671875 59 145.1012 326009.28125 236 147.0804 162128.53125 117 147.1168 117661.0234375 84 149.0597 71776.96875 51 149.0961 80168.59375 57 151.0754 53813.43359375 38 155.0703 48351.15234375 34 155.0855 144792.6875 104 156.0934 48735.03125 34 157.1012 514764.25 374 159.0804 209929.140625 152 159.1168 454347.9375 330 161.0961 321033.65625 233 161.1325 56471.84765625 40 163.1118 155926.328125 112 167.0703 68029.6015625 48 168.0934 120473.5390625 86 169.1012 185872.125 134 171.0804 45732.02734375 32 171.1168 309011.3125 224 173.0961 189843.0625 137 173.1325 458735.0625 333 175.1118 404574.125 294 177.1274 70221.7265625 50 181.1012 145293.34375 104 183.1168 656357.25 477 185.0961 80355.6328125 57 185.1325 57283.51171875 40 187.1118 332040.46875 241 189.1274 147485.484375 106 191.1431 47769.68359375 33 193.1012 119447.3671875 86 193.1223 90948.9765625 65 196.0883 83023.125 59 199.1118 758807.1875 552 201.1274 1035474.3125 754 203.1067 75631.5703125 54 205.1223 128329.6640625 92 211.1118 451827.6875 328 217.1223 429949.0625 312 219.138 270606.15625 196 229.1223 1026535.375 747 235.1329 62490.4609375 44 247.1329 897146.625 653 265.1434 226131.125 163 289.1434 170725.9375 123 307.154 556846.0625 405 367.1751 95134.625 68 //