MassBank Record: AC000249



 Trichoverrol A; 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: AC000249
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, J. David Miller, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Trichoverrol A CH$NAME: [4b(2Z,4E,6S,7S)]-4-(6,7-dihydroxy-2,4-octadienoate) 12,13-Epoxy-trichothec-9-ene-4,15-diol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C23H32O7 CH$EXACT_MASS: 420.2148 CH$SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO CH$IUPAC: InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1 CH$LINK: INCHIKEY QFKRKMXPKBHGGO-OYWHZMLYSA-N CH$LINK: CAS 76739-71-4 CH$LINK: PUBCHEM CID:101649339 CH$LINK: CHEMSPIDER 10274911 CH$LINK: KNAPSACK C00012661
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 3.3 AC$CHROMATOGRAPHY: NAPS_RTI 1016 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 249.1476 MS$FOCUSED_ION: PRECURSOR_M/Z 421.2215 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-000t-0690000000-b30d3563859ec5d476e5 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 81.0703 C6H9+ 5.08 83.0496 C5H7O1+ 5.47 105.0698 C8H9+ -0.84 107.0854 C8H11+ -1.31 109.0648 C7H9O1+ 0.02 123.0802 C8H11O1+ -2.03 125.0594 C7H9O2+ -2.46 137.0592 C8H9O2+ -3.71 157.1007 C12H13+ -3.13 161.0956 C11H13O1+ -3.12 185.1317 C14H17+ -4.3 189.1267 C13H17O1+ -3.73 193.1216 C12H17O2+ -3.71 195.1166 C15H15+ -1.25 201.1267 C14H17O1+ -3.51 203.1426 C14H19O1+ -2.25 213.1263 C15H17O1+ -5.19 219.1376 C14H19O2+ -1.68 231.137 C15H19O2+ -4.19 249.1476 C15H21O3+ -3.73 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 81.0699 23504.2890625 112 83.0491 12622.201171875 59 105.0699 19853.03515625 94 107.0855 36783.7265625 175 109.0648 43972.36328125 210 123.0804 18023.234375 85 125.0597 18689.212890625 88 137.0597 22129.951171875 105 157.1012 9862.046875 46 161.0961 18387.806640625 87 185.1325 34131.5546875 163 189.1274 6728.22021484375 31 193.1223 54699.8125 262 195.1168 17889.091796875 85 201.1274 18970.20703125 90 203.1431 17147.64453125 81 213.1274 28083.65625 134 219.138 15234.333984375 72 231.138 135354.296875 649 249.1485 207969.5 999 //

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