MassBank Record: AC000257



 Trichoverrol A; 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: AC000257
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+Na]+
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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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: 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$CHROMATOGRAPHY: RETENTION_TIME 2.93 AC$CHROMATOGRAPHY: NAPS_RTI 702 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 195.0621 MS$FOCUSED_ION: PRECURSOR_M/Z 443.2035 MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0002-1900000000-129d9fc4005e4dcc6467 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 81.0704 C6H9+ 6.32 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 95.0494 C6H7O1+ 2.67 105.0701 C8H9+ 2.02 107.0856 C8H11+ 0.56 119.0856 C9H11+ 0.5 131.085 C10H11+ -4.12 133.1006 C10H13+ -4.45 143.085 C11H11+ -3.77 159.116 C12H15+ -5.3 195.0621 C8H12O4Na1+ -3.47 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 81.0699 190419.828125 41 91.0542 153807.859375 33 93.0699 220497.625 47 95.0491 325056.71875 71 105.0699 370964.25 81 107.0855 182844.765625 39 119.0855 260990.71875 56 131.0855 208691.359375 45 133.1012 564594.8125 124 143.0855 173554.109375 37 159.1168 236129.828125 51 195.0628 4510742.0 999 //