ACCESSION: MSBNK-AAFC-AC000150
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, 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 Reference Standard (Level 1)

CH$NAME: HT-2 Toxin
CH$NAME: 12,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₂H₃₂O₈
CH$EXACT_MASS: 424.20971
CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
CH$IUPAC: InChI=1S/C22H32O8/c1-11(2)6-16(24)29-14-8-21(9-27-13(4)23)15(7-12(14)3)30-19-17(25)18(26)20(21,5)22(19)10-28-22/h7,11,14-15,17-19,25-26H,6,8-10H2,1-5H3/t14-,15+,17+,18+,19+,20+,21+,22-/m0/s1
CH$LINK: INCHIKEY PNKLMTPXERFKEN-MLXHEQMXSA-N
CH$LINK: CAS 26934-87-2
CH$LINK: PUBCHEM CID:10093830
CH$LINK: CHEMSPIDER 8269366
CH$LINK: KNAPSACK C00012651
CH$LINK: COMPTOX DTXSID60891810

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 10(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$CHROMATOGRAPHY: RETENTION_TIME 3.14
AC$CHROMATOGRAPHY: NAPS_RTI 931
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 425.215
MS$FOCUSED_ION: PRECURSOR_M/Z 425.2164
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$SPLASH: splash10-004j-0591400000-9ee78759ace41386cab5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.0651 C5H9O1+ 3.55
  105.0698 C8H9+ -0.84
  121.0644 C8H9O1+ -3.29
  125.0593 C7H9O2+ -3.26
  143.0847 C11H11+ -5.87
  145.1005 C11H13+ -4.77
  157.1004 C12H13+ -5.04
  159.0797 C11H11O1+ -4.71
  159.116 C12H15+ -5.3
  161.0953 C11H13O1+ -4.98
  169.1004 C13H13+ -4.68
  171.1159 C13H15+ -5.52
  173.0953 C12H13O1+ -4.63
  175.1108 C12H15O1+ -5.45
  177.0902 C11H13O2+ -4.59
  181.1 C14H13+ -6.58
  185.0953 C13H13O1+ -4.33
  187.1109 C13H15O1+ -4.56
  189.1264 C13H17O1+ -5.32
  197.0952 C14H13O1+ -4.58
  199.1109 C14H15O1+ -4.29
  203.1057 C13H15O2+ -4.75
  205.1216 C13H17O2+ -3.49
  209.0951 C15H13O1+ -4.79
  215.1057 C14H15O2+ -4.48
  217.1213 C14H17O2+ -4.68
  227.1056 C15H15O2+ -4.69
  233.1162 C14H17O3+ -4.4
  235.1318 C14H19O3+ -4.58
  245.1161 C15H17O3+ -4.59
  263.1266 C15H19O4+ -4.51
  281.1371 C15H21O5+ -4.45
  287.1267 C17H19O4+ -3.79
  305.137 C17H21O5+ -4.42
  323.1475 C17H23O6+ -4.37
  329.1734 C20H25O4+ -4.08
  347.184 C20H27O5+ -3.76
  365.1943 C20H29O6+ -4.29
  407.2047 C22H31O7+ -4.25
  425.215 C22H33O8+ -4.68
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  57.0706 345770.71875 46
  85.0648 1541854.125 209
  105.0699 968911.375 131
  121.0648 1304455.25 176
  125.0597 360848.375 48
  143.0855 236932.53125 31
  145.1012 303434.75 40
  157.1012 625846.4375 84
  159.0804 351183.25 46
  159.1168 237139.5 31
  161.0961 437161.375 58
  169.1012 234943.671875 31
  171.1168 504060.125 67
  173.0961 610798.25 82
  175.1118 550770.5 74
  177.091 248718.859375 32
  181.1012 333184.03125 44
  185.0961 632514.25 85
  187.1118 596695.8125 80
  189.1274 249025.625 32
  197.0961 715279.4375 96
  199.1118 1492838.75 202
  203.1067 750314.4375 101
  205.1223 262283.0625 34
  209.0961 253578.15625 33
  215.1067 1773280.625 240
  217.1223 1161329.625 157
  227.1067 2225505.0 302
  233.1172 683205.0625 92
  235.1329 244934.734375 32
  245.1172 4056771.0 552
  263.1278 4541313.0 618
  281.1384 1116843.625 151
  287.1278 543095.1875 73
  305.1384 996717.25 134
  323.1489 1140216.375 154
  329.1747 331980.25 44
  347.1853 582744.0625 78
  365.1959 559545.0625 75
  407.2064 1020418.1875 138
  425.217 7330563.0 999
//