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MassBank Record: MSBNK-AAFC-AC000151

HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-AAFC-AC000151
RECORD_TITLE: HT-2 Toxin; LC-ESI-ITFT; MS2; CE: 20; 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 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$CHROMATOGRAPHY: RETENTION_TIME 3.14
AC$CHROMATOGRAPHY: NAPS_RTI 931
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 85.065
MS$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$SPLASH: splash10-029b-2960000000-0be40da3600cefe2f03f
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  71.0132 C3H3O2+ 6.31
  85.065 C5H9O1+ 2.37
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0857 C7H11+ 1.68
  97.0648 C6H9O1+ 0.02
  105.0698 C8H9+ -0.84
  107.0491 C7H7O1+ -0.43
  109.0647 C7H9O1+ -0.9
  119.0852 C9H11+ -2.86
  121.0644 C8H9O1+ -3.29
  123.0437 C7H7O2+ -2.89
  123.0801 C8H11O1+ -2.84
  125.0593 C7H9O2+ -3.26
  131.0849 C10H11+ -4.88
  133.0642 C9H9O1+ -4.49
  133.1006 C10H13+ -4.45
  135.0797 C9H11O1+ -5.55
  137.0593 C8H9O2+ -2.98
  141.0541 C7H9O3+ -3.67
  143.085 C11H11+ -3.77
  145.0639 C10H9O1+ -6.19
  145.1006 C11H13+ -4.08
  147.0797 C10H11O1+ -5.1
  147.1162 C11H15+ -4.38
  149.0952 C10H13O1+ -6.05
  155.0846 C12H11+ -6.06
  157.1004 C12H13+ -5.04
  159.0797 C11H11O1+ -4.71
  159.116 C12H15+ -5.3
  161.0953 C11H13O1+ -4.98
  163.0745 C10H11O2+ -5.27
  169.1004 C13H13+ -4.68
  171.0798 C12H11O1+ -3.8
  171.1159 C13H15+ -5.52
  173.0953 C12H13O1+ -4.63
  175.0751 C11H11O2+ -1.49
  175.1109 C12H15O1+ -4.88
  177.0901 C11H13O2+ -5.15
  181.1002 C14H13+ -5.48
  185.0952 C13H13O1+ -4.87
  186.103 C13H14O1+ -4.99
  187.1108 C13H15O1+ -5.1
  189.0902 C12H13O2+ -4.29
  189.1266 C13H17O1+ -4.26
  191.1057 C12H15O2+ -5.04
  197.0952 C14H13O1+ -4.58
  199.1108 C14H15O1+ -4.79
  201.09 C13H13O2+ -5.03
  203.1057 C13H15O2+ -4.75
  204.1135 C13H16O2+ -4.85
  205.1214 C13H17O2+ -4.47
  209.0952 C15H13O1+ -4.31
  215.1057 C14H15O2+ -4.48
  217.1212 C14H17O2+ -5.14
  221.1156 C13H17O3+ -7.35
  227.1055 C15H15O2+ -5.13
  233.116 C14H17O3+ -5.26
  235.1317 C14H19O3+ -5.01
  245.116 C15H17O3+ -5.0
  263.1265 C15H19O4+ -4.89
  281.1371 C15H21O5+ -4.45
  287.1263 C17H19O4+ -5.18
  305.1371 C17H21O5+ -4.1
  323.1472 C17H23O6+ -5.3
  329.1731 C20H25O4+ -4.99
  347.1835 C20H27O5+ -5.2
  365.1939 C20H29O6+ -5.39
  407.2051 C22H31O7+ -3.27
  425.2147 C22H33O8+ -5.39
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  57.0705 988926.0625 305
  71.0128 105500.5234375 31
  85.0648 3227902.25 999
  93.0699 354603.65625 108
  95.0491 369394.75 113
  95.0855 104275.15625 31
  97.0648 234264.734375 71
  105.0699 1385884.875 428
  107.0491 172694.875 52
  109.0648 317380.84375 97
  119.0855 245225.078125 74
  121.0648 1968983.625 608
  123.0441 145663.125 44
  123.0804 199137.4375 60
  125.0597 387811.625 119
  131.0855 268832.46875 82
  133.0648 141215.25 42
  133.1012 193861.703125 59
  135.0804 121799.7890625 36
  137.0597 200998.78125 61
  141.0546 108606.546875 32
  143.0855 464182.34375 142
  145.0648 124657.140625 37
  145.1012 535896.875 165
  147.0804 220299.71875 67
  147.1168 164077.4375 49
  149.0961 137959.609375 41
  155.0855 144292.34375 43
  157.1012 1111629.25 343
  159.0804 505741.125 155
  159.1168 501307.625 154
  161.0961 592201.25 182
  163.0754 193351.125 58
  169.1012 439818.125 135
  171.0804 229540.109375 70
  171.1168 817104.5625 252
  173.0961 1021778.9375 315
  175.0754 136274.734375 41
  175.1118 926695.5 286
  177.091 277978.5625 85
  181.1012 561041.8125 172
  185.0961 859371.625 265
  186.1039 209055.03125 63
  187.1118 847590.0 261
  189.091 175360.375 53
  189.1274 403647.03125 124
  191.1067 122457.1015625 36
  197.0961 840050.125 259
  199.1118 1948575.125 602
  201.091 189612.21875 57
  203.1067 844024.75 260
  204.1145 106127.7265625 31
  205.1223 321657.75 98
  209.0961 412311.0 126
  215.1067 1500104.25 463
  217.1223 1217146.875 376
  221.1172 134063.15625 40
  227.1067 1804085.875 557
  233.1172 644097.625 198
  235.1329 299710.34375 91
  245.1172 3178761.75 983
  263.1278 3187532.25 986
  281.1384 676666.625 208
  287.1278 246136.515625 75
  305.1384 492594.1875 151
  323.1489 403085.21875 123
  329.1747 147730.703125 44
  347.1853 208519.265625 63
  365.1959 163709.359375 49
  407.2064 371034.4375 113
  425.217 693079.375 213
//

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