ACCESSION: MSBNK-AAFC-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, 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 35(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$FOCUSED_ION: BASE_PEAK 107.0856
MS$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$SPLASH: splash10-0a59-2920000000-d4ac59724ebe5cfc0194
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  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
  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
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
//