MassBank Record: AC000120



 Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000120
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=10; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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 307.1524 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$SPLASH: splash10-0aos-0369000000-8931522dc9a62a31739b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 109.0647 C7H9O1+ -0.9 123.0801 C8H11O1+ -2.84 125.0593 C7H9O2+ -3.26 157.1005 C12H13+ -4.4 159.1161 C12H15+ -4.68 161.0953 C11H13O1+ -4.98 171.1158 C13H15+ -6.1 173.1316 C13H17+ -5.18 175.1108 C12H15O1+ -5.45 183.116 C14H15+ -4.61 185.0801 C9H13O4+ -3.96 187.1107 C13H15O1+ -5.63 199.1108 C14H15O1+ -4.79 201.1264 C14H17O1+ -5.0 211.1107 C15H15O1+ -4.99 217.1212 C14H17O2+ -5.14 219.1367 C14H19O2+ -5.79 229.1212 C15H17O2+ -4.87 247.1316 C15H19O3+ -5.17 265.1422 C15H21O4+ -4.68 277.1425 C16H21O4+ -3.39 289.142 C17H21O4+ -4.98 307.1524 C17H23O5+ -5.22 325.1628 C17H25O6+ -5.42 349.1628 C19H25O6+ -5.05 367.1734 C19H27O7+ -4.7 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 105.0699 485785.53125 202 107.0855 131772.5 54 109.0648 90626.4375 37 123.0804 176482.546875 73 125.0597 215043.359375 89 157.1012 134431.734375 55 159.1168 99805.8125 40 161.0961 127346.2265625 52 171.1168 100401.890625 41 173.1325 125748.3515625 51 175.1118 118828.9921875 48 183.1168 202909.6875 84 185.0808 188668.796875 78 187.1118 136730.75 56 199.1118 289461.875 120 201.1274 588679.5 246 211.1118 294153.78125 122 217.1223 254218.15625 105 219.138 190783.390625 79 229.1223 1005894.9375 421 247.1329 1093871.625 458 265.1434 269892.40625 112 277.1434 85709.6484375 34 289.1434 691361.8125 289 307.154 2382598.25 999 325.1646 121610.3515625 50 349.1646 1111415.875 465 367.1751 2311445.25 969 //