ACCESSION: MSBNK-AAFC-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, 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 30(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$FOCUSED_ION: BASE_PEAK 231.137
MS$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$SPLASH: splash10-0a59-2940000000-3b68f0e46ded08833f03
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  79.0545 C6H7+ 3.34
  81.0703 C6H9+ 5.08
  83.0495 C5H7O1+ 4.26
  93.0702 C7H9+ 3.35
  95.0493 C6H7O1+ 1.62
  95.0858 C7H11+ 2.73
  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
  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
  219.1378 C14H19O2+ -0.77
  231.137 C15H19O2+ -4.19
  249.1477 C15H21O3+ -3.33
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
//