MassBank Record: AC000252



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

ACCESSION: AC000252
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE=50; 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 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$FOCUSED_ION: BASE_PEAK 81.0703 MS$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: splash10-0a59-6900000000-2d2fae4c81f0f0baae17 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 55.0549 63.128 67.0548 C5H7+ 8.41 69.034 C4H5O1+ 7.33 79.0546 C6H7+ 4.6 81.0703 C6H9+ 5.08 83.0495 C5H7O1+ 4.26 90.977 91.0543 C7H7+ 0.7 93.0699 C7H9+ 0.13 95.0492 C6H7O1+ 0.57 95.0856 C7H11+ 0.63 105.0698 C8H9+ -0.84 106.7353 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 117.0699 C9H9+ 0.1 119.0851 C9H11+ -3.69 121.0645 C8H9O1+ -2.46 123.0804 C8H11O1+ -0.41 125.0594 C7H9O2+ -2.46 129.0697 C10H9+ -1.46 129.1652 131.085 C10H11+ -4.12 133.1004 C10H13+ -5.95 139.8399 143.0851 C11H11+ -3.08 145.1006 C11H13+ -4.08 147.1162 C11H15+ -4.38 155.0859 C12H11+ 2.32 156.0935 C12H12+ 0.86 157.101 C12H13+ -1.22 161.0955 C11H13O1+ -3.74 170.1086 C13H14+ -2.46 175.1102 C12H15O1+ -8.87 175.7122 183.1157 C14H15+ -6.25 201.1279 C14H17O1+ 2.46 222.3182 295.4428 353.4109 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 55.0549 5525.45751953125 97 63.128 2391.620849609375 41 67.0542 4539.4736328125 80 69.0335 3484.7822265625 61 79.0542 12769.8310546875 227 81.0699 55990.55859375 999 83.0491 18567.80859375 330 90.977 3993.857666015625 70 91.0542 6812.28515625 120 93.0699 24614.33984375 438 95.0491 11116.9541015625 197 95.0855 11689.1943359375 207 105.0699 35596.8671875 634 106.7353 2435.839111328125 42 107.0855 37959.73046875 676 109.0648 14475.556640625 257 117.0699 3851.992919921875 67 119.0855 5212.16259765625 92 121.0648 4982.44970703125 87 123.0804 21456.662109375 382 125.0597 4890.888671875 86 129.0699 4114.32275390625 72 129.1652 2655.129150390625 46 131.0855 6120.0546875 108 133.1012 10578.349609375 187 139.8399 2762.89111328125 48 143.0855 16856.7109375 300 145.1012 9389.9111328125 166 147.1168 5215.11376953125 92 155.0855 3969.587890625 69 156.0934 3734.794677734375 65 157.1012 4348.12890625 76 161.0961 17071.3203125 303 170.109 3541.5634765625 62 175.1118 4079.73486328125 71 175.7122 3053.876953125 53 183.1168 2623.332275390625 45 201.1274 3639.738037109375 64 222.3182 3111.795654296875 54 295.4428 3208.03271484375 56 353.4109 2858.83251953125 50 //