MassBank Record: AC000250



 Trichoverrol A; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000250
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE=30; 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, 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 30 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$FOCUSED_ION: BASE_PEAK 231.137 MS$FOCUSED_ION: PRECURSOR_M/Z 421.2215 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0a59-2940000000-02b982fb40345a14b92c PK$ANNOTATION: m/z tentative_formula mass error(ppm) 66.3667 67.0548 C5H7+ 8.41 69.0342 69.3875 77.7286 78.6657 79.0545 C6H7+ 3.34 80.948 81.0703 C6H9+ 5.08 83.0495 C5H7O1+ 4.26 85.0948 93.0702 C7H9+ 3.35 95.0493 C6H7O1+ 1.62 95.0858 C7H11+ 2.73 95.3365 105.0699 C8H9+ 0.11 107.0856 C8H11+ 0.56 109.0647 C7H9O1+ -0.9 111.0441 C6H7O2+ 0.4 113.0598 C6H9O2+ 0.81 119.085 C9H11+ -4.53 121.0646 C8H9O1+ -1.64 123.0803 C8H11O1+ -1.22 125.0595 C7H9O2+ -1.66 127.0751 C7H11O2+ -2.05 131.0853 C10H11+ -1.83 133.101 C10H13+ -1.44 137.0591 C8H9O2+ -4.44 143.0854 C11H11+ -0.98 145.1003 C11H13+ -6.15 147.1164 C11H15+ -3.02 157.1007 C12H13+ -3.13 159.1161 C12H15+ -4.68 161.096 C11H13O1+ -0.63 163.1105 C11H15O1+ -7.69 171.1162 C13H15+ -3.76 175.1116 C12H15O1+ -0.88 183.1161 C14H15+ -4.06 185.1318 C14H17+ -3.76 187.1111 C13H15O1+ -3.5 188.1634 C7H24O5+ 8.35 188.5308 189.1269 C13H17O1+ -2.68 193.1217 C12H17O2+ -3.19 195.1164 C15H15+ -2.28 201.1267 C14H17O1+ -3.51 203.1425 C14H19O1+ -2.75 213.1269 C15H17O1+ -2.37 215.9373 219.1378 C14H19O2+ -0.77 231.137 C15H19O2+ -4.19 233.9621 249.1477 C15H21O3+ -3.33 254.0321 276.3832 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 66.3667 2541.385986328125 38 67.0542 3306.2626953125 50 69.0342 3075.17724609375 47 69.3875 2491.278564453125 37 77.7286 2376.5947265625 36 78.6657 2334.006591796875 35 79.0542 3815.11767578125 58 80.948 2388.71044921875 36 81.0699 49141.45703125 766 83.0491 15643.595703125 243 85.0948 2902.21435546875 44 93.0699 13916.19140625 216 95.0491 6171.67822265625 95 95.0855 3447.12353515625 52 95.3365 2401.36279296875 36 105.0699 29111.388671875 453 107.0855 52315.1796875 815 109.0648 38739.12890625 603 111.0441 4867.37646484375 75 113.0597 3437.102294921875 52 119.0855 3323.2958984375 50 121.0648 4538.65966796875 69 123.0804 33910.67578125 528 125.0597 11421.3837890625 177 127.0754 3354.464599609375 51 131.0855 11819.9453125 183 133.1012 10763.8955078125 167 137.0597 5241.453125 80 143.0855 11982.546875 186 145.1012 3616.440185546875 55 147.1168 3500.54931640625 53 157.1012 18746.404296875 291 159.1168 4676.15087890625 72 161.0961 19812.765625 308 163.1118 3143.60302734375 48 171.1168 13345.9169921875 207 175.1118 10238.51171875 158 183.1168 5075.6806640625 78 185.1325 24037.560546875 374 187.1118 3683.126953125 56 188.1618 3211.258056640625 49 188.5308 3231.479248046875 49 189.1274 17132.509765625 266 193.1223 38534.4375 600 195.1168 12524.583984375 194 201.1274 18632.36328125 289 203.1431 21050.37890625 327 213.1274 23231.0703125 361 215.9373 2724.987548828125 41 219.138 5822.599609375 89 231.138 64039.2421875 999 233.9621 3056.568603515625 46 249.1485 42978.6796875 670 254.0321 2546.779541015625 38 276.3832 3496.647216796875 53 //