ACCESSION: MSBNK-AAFC-AC000249
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE: 20; 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 20(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$FOCUSED_ION: BASE_PEAK 249.1476
MS$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$SPLASH: splash10-000t-0690000000-b30d3563859ec5d476e5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0703 C6H9+ 5.08
  83.0496 C5H7O1+ 5.47
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.0648 C7H9O1+ 0.02
  123.0802 C8H11O1+ -2.03
  125.0594 C7H9O2+ -2.46
  137.0592 C8H9O2+ -3.71
  157.1007 C12H13+ -3.13
  161.0956 C11H13O1+ -3.12
  185.1317 C14H17+ -4.3
  189.1267 C13H17O1+ -3.73
  193.1216 C12H17O2+ -3.71
  195.1166 C15H15+ -1.25
  201.1267 C14H17O1+ -3.51
  203.1426 C14H19O1+ -2.25
  213.1263 C15H17O1+ -5.19
  219.1376 C14H19O2+ -1.68
  231.137 C15H19O2+ -4.19
  249.1476 C15H21O3+ -3.73
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  81.0699 23504.2890625 112
  83.0491 12622.201171875 59
  105.0699 19853.03515625 94
  107.0855 36783.7265625 175
  109.0648 43972.36328125 210
  123.0804 18023.234375 85
  125.0597 18689.212890625 88
  137.0597 22129.951171875 105
  157.1012 9862.046875 46
  161.0961 18387.806640625 87
  185.1325 34131.5546875 163
  189.1274 6728.22021484375 31
  193.1223 54699.8125 262
  195.1168 17889.091796875 85
  201.1274 18970.20703125 90
  203.1431 17147.64453125 81
  213.1274 28083.65625 134
  219.138 15234.333984375 72
  231.138 135354.296875 649
  249.1485 207969.5 999
//