MassBank Record: AC000121



 Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000121
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$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 307.1523 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$SPLASH: splash10-0a4j-0974000000-2e0aef3e9dbac62812df PK$ANNOTATION: m/z tentative_formula mass error(ppm) 81.0701 C6H9+ 2.62 93.0699 C7H9+ 0.13 95.0491 C6H7O1+ -0.48 97.0647 C6H9O1+ -1.01 105.0697 C8H9+ -1.79 107.0491 C7H7O1+ -0.43 107.0854 C8H11+ -1.31 109.0647 C7H9O1+ -0.9 113.0594 C6H9O2+ -2.72 119.0851 C9H11+ -3.69 121.0643 C8H9O1+ -4.11 123.08 C8H11O1+ -3.66 125.0592 C7H9O2+ -4.06 131.0849 C10H11+ -4.88 137.0591 C8H9O2+ -4.44 141.0539 C7H9O3+ -5.09 143.0696 C7H11O3+ -4.68 143.0848 C11H11+ -5.17 145.1004 C11H13+ -5.46 147.0797 C10H11O1+ -5.1 155.0694 C8H11O3+ -5.61 157.1004 C12H13+ -5.04 159.0795 C11H11O1+ -5.97 159.116 C12H15+ -5.3 161.0952 C11H13O1+ -5.6 163.1109 C11H15O1+ -5.24 167.0696 C9H11O3+ -4.01 169.1001 C13H13+ -6.46 171.1157 C13H15+ -6.69 173.0953 C12H13O1+ -4.63 173.1316 C13H17+ -5.18 175.1108 C12H15O1+ -5.45 181.1001 C14H13+ -6.03 183.1158 C14H15+ -5.7 185.0798 C9H13O4+ -5.58 187.1106 C13H15O1+ -6.17 189.1264 C13H17O1+ -5.32 193.1002 C15H13+ -5.14 193.1212 C12H17O2+ -5.78 199.1106 C14H15O1+ -5.8 201.1263 C14H17O1+ -5.5 205.1214 C13H17O2+ -4.47 211.1106 C15H15O1+ -5.47 217.1212 C14H17O2+ -5.14 219.1369 C14H19O2+ -4.87 229.121 C15H17O2+ -5.74 235.1316 C14H19O3+ -5.44 247.1315 C15H19O3+ -5.58 259.1317 C16H19O3+ -4.55 265.1421 C15H21O4+ -5.05 277.1416 C16H21O4+ -6.64 289.1418 C17H21O4+ -5.67 307.1523 C17H23O5+ -5.54 325.1626 C17H25O6+ -6.04 349.1628 C19H25O6+ -5.05 367.1732 C19H27O7+ -5.25 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 81.0699 152874.609375 70 93.0699 162644.484375 75 95.0491 145719.5 67 97.0648 143513.890625 66 105.0699 927632.5 435 107.0491 74556.34375 34 107.0855 289301.9375 135 109.0648 218358.125 101 113.0597 187947.75 87 119.0855 99095.2890625 45 121.0648 265271.15625 123 123.0804 486733.9375 227 125.0597 432954.03125 202 131.0855 122648.2109375 56 137.0597 85564.6640625 39 141.0546 75294.3046875 34 143.0703 121126.1015625 55 143.0855 152017.640625 70 145.1012 132714.328125 61 147.0804 75588.421875 34 155.0703 118053.890625 54 157.1012 317167.3125 148 159.0804 103717.59375 47 159.1168 239141.421875 111 161.0961 258924.84375 120 163.1118 131912.109375 61 167.0703 109235.2421875 50 169.1012 109650.90625 50 171.1168 204814.203125 95 173.0961 136426.1875 63 173.1325 288115.03125 134 175.1118 285574.0 133 181.1012 111361.4921875 51 183.1168 505346.84375 236 185.0808 113218.9140625 52 187.1118 264872.3125 123 189.1274 102546.703125 47 193.1012 81588.6328125 37 193.1223 89558.984375 41 199.1118 577142.5625 270 201.1274 1086274.625 509 205.1223 100059.0 46 211.1118 512761.09375 240 217.1223 464541.5 217 219.138 307896.59375 143 229.1223 1514568.75 711 235.1329 79185.6796875 36 247.1329 1569309.0 736 259.1329 81228.375 37 265.1434 371822.40625 173 277.1434 79023.5546875 36 289.1434 651692.25 305 307.154 2126679.5 999 325.1646 122369.4375 56 349.1646 518856.875 242 367.1751 1128309.25 529 //