MassBank Record: AC000129



 Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000129
RECORD_TITLE: Diacetoxyscirpenol; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 3.1 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 95.0493 MS$FOCUSED_ION: PRECURSOR_M/Z 389.1565 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0002-8921000000-5dd2528c686574e9e7aa PK$ANNOTATION: m/z tentative_formula mass error(ppm) 52.4519 66.9538 67.0547 C5H7+ 6.92 77.3269 78.3036 79.0545 C6H7+ 3.34 81.0699 C6H9+ 0.15 83.1464 91.0544 C7H7+ 1.8 93.0705 C7H9+ 6.58 95.0493 C6H7O1+ 1.62 95.0858 C7H11+ 2.73 105.0699 C8H9+ 0.11 106.8244 107.0856 C8H11+ 0.56 117.0698 C9H9+ -0.75 119.0852 C9H11+ -2.86 121.0646 C8H9O1+ -1.64 130.4548 131.0849 C10H11+ -4.88 142.7051 147.0806 C10H11O1+ 1.02 159.0799 C11H11O1+ -3.46 159.1159 C12H15+ -5.93 175.1108 C12H15O1+ -5.45 206.9089 212.5135 247.1323 C15H19O3+ -2.34 281.8197 389.1566 C19H26O7Na1+ -1.21 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 52.4519 32160.203125 132 66.9538 36075.4609375 149 67.0542 50868.90234375 210 77.3269 34734.79296875 143 78.3036 33104.75 136 79.0542 50665.79296875 210 81.0699 44209.71484375 183 83.1464 32866.796875 135 91.0542 83524.5390625 346 93.0699 66861.21875 277 95.0491 240028.28125 999 95.0855 181980.53125 757 105.0699 184939.578125 769 106.8244 38516.47265625 159 107.0855 146080.703125 607 117.0699 44990.3828125 186 119.0855 74781.515625 310 121.0648 48362.02734375 200 130.4548 41323.55078125 171 131.0855 70911.5234375 294 142.7051 43524.0234375 180 147.0804 90945.515625 377 159.0804 47929.95703125 198 159.1168 71545.828125 297 175.1118 74949.7890625 311 206.9089 43452.859375 180 212.5135 38740.109375 160 247.1329 166493.359375 692 281.8197 51506.83984375 213 389.1571 193420.8125 804 //