MassBank Record: AC000251



 Trichoverrol A; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000251
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE=35; 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 35 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$FOCUSED_ION: BASE_PEAK 107.0856 MS$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: splash10-0a59-2920000000-98619bc55b425b107bb5 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 53.2301 69.0341 C4H5O1+ 8.78 79.0545 C6H7+ 3.34 81.0335 C5H5O1+ 0.07 81.0703 C6H9+ 5.08 83.0496 C5H7O1+ 5.47 93.0701 C7H9+ 2.28 95.0495 C6H7O1+ 3.72 95.0862 C7H11+ 6.94 105.07 C8H9+ 1.07 107.0856 C8H11+ 0.56 109.0649 C7H9O1+ 0.94 113.0597 C6H9O2+ -0.07 119.049 C8H7O1+ -1.23 119.0857 C9H11+ 1.34 121.0646 C8H9O1+ -1.64 123.0803 C8H11O1+ -1.22 125.0595 C7H9O2+ -1.66 129.0698 C10H9+ -0.68 131.0852 C10H11+ -2.59 133.1012 C10H13+ 0.06 135.0802 C9H11O1+ -1.85 141.9059 143.0853 C11H11+ -1.68 145.1006 C11H13+ -4.08 147.1164 C11H15+ -3.02 149.0951 C10H13O1+ -6.72 157.1009 C12H13+ -1.86 159.1164 C12H15+ -2.79 161.0956 C11H13O1+ -3.12 169.0998 C13H13+ -8.23 171.1163 C13H15+ -3.18 173.1317 C13H17+ -4.6 175.1112 C12H15O1+ -3.16 183.1165 C14H15+ -1.88 185.1326 C14H17+ 0.56 187.1114 C13H15O1+ -1.89 189.1263 C13H17O1+ -5.85 193.1217 C12H17O2+ -3.19 195.1164 C15H15+ -2.28 201.1268 C14H17O1+ -3.01 203.1423 C14H19O1+ -3.73 210.9887 C8H3O7+ 6.63 213.1268 C15H17O1+ -2.84 231.1373 C15H19O2+ -2.89 242.1163 C12H18O5+ 5.9 249.147 C15H21O3+ -6.14 292.954 398.8483 410.0944 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 53.2301 2375.2734375 48 69.0335 4519.28125 93 79.0542 2585.058837890625 53 81.0335 3514.74462890625 72 81.0699 44696.56640625 936 83.0491 17466.046875 365 93.0699 13197.6904296875 275 95.0491 5409.30615234375 112 95.0855 3567.312255859375 73 105.0699 21177.333984375 443 107.0855 47675.3203125 999 109.0648 26774.06640625 560 113.0597 4013.44189453125 83 119.0491 3462.92578125 71 119.0855 4760.99658203125 98 121.0648 11063.380859375 231 123.0804 16733.98046875 349 125.0597 4342.69580078125 90 129.0699 3093.252197265625 63 131.0855 10005.05078125 208 133.1012 3114.38037109375 64 135.0804 3043.83935546875 62 141.9059 2898.247314453125 59 143.0855 17571.755859375 367 145.1012 6337.22216796875 131 147.1168 5177.58935546875 107 149.0961 3558.950927734375 73 157.1012 16995.25 355 159.1168 10525.7138671875 219 161.0961 12391.888671875 258 169.1012 3079.552978515625 63 171.1168 6692.84375 139 173.1325 3541.724853515625 73 175.1118 11156.220703125 233 183.1168 4324.86962890625 89 185.1325 21245.404296875 444 187.1118 2947.291259765625 60 189.1274 3629.263427734375 75 193.1223 18461.046875 386 195.1168 13428.248046875 280 201.1274 12026.623046875 251 203.1431 4797.40185546875 99 210.9873 3133.435546875 64 213.1274 11620.5546875 242 231.138 32066.232421875 671 242.1149 2855.41015625 58 249.1485 6782.13720703125 141 292.954 2717.4580078125 55 398.8483 2865.4365234375 59 410.0944 2852.4365234375 58 //