MassBank Record: AC000235

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T-2 Toxin; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: AC000235
RECORD_TITLE: T-2 Toxin; LC-ESI-ITFT; MS2; CE: 30; 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$NAME: T-2 Toxin
CH$NAME: Fusariotoxin T 2
CH$NAME: Insariotoxin
CH$NAME: T-2 mycotoxin
CH$NAME: (2alpha,3alpha,4beta,8alpha)-4,15-bis(acetyloxy)-3-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-methylbutanoate
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C24H34O9
CH$EXACT_MASS: 466.220270000000027721398510038852691650390625
CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
CH$IUPAC: InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21+,22+,23+,24-/m0/s1
CH$LINK: CAS 21259-20-1
CH$LINK: CHEMSPIDER 58828722
CH$LINK: COMPTOX DTXSID6021298
CH$LINK: INCHIKEY BXFOFFBJRFZBQZ-QYWOHJEZSA-N
CH$LINK: KNAPSACK C00003192
CH$LINK: PUBCHEM CID:5284461

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1164
AC$CHROMATOGRAPHY: RETENTION_TIME 3.56
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 85.0651
MS$FOCUSED_ION: PRECURSOR_M/Z 467.227
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-00rb-2930000000-286f3e8f1dc4bacfde90
PK$ANNOTATION: 69.034 C4H5O1+ 7.33
  149.0961 C10H13O1+ -0.01
  166.0777 C13H10+ -0.08
  209.0961 C15H13O1+ -0.01
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  57.0706 209454.875 726
  69.0335 13108.8291015625 44
  85.0648 288057.65625 999
  93.0699 49275.625 170
  95.0491 66684.796875 230
  95.0855 16808.921875 57
  97.0648 30915.384765625 106
  105.0699 125223.5703125 433
  107.0491 42951.51953125 148
  109.0648 37439.26953125 128
  119.0491 18541.904296875 63
  119.0855 24583.1328125 84
  121.0648 246380.453125 854
  123.0441 43212.73046875 149
  123.0804 38385.76953125 132
  125.0597 78559.7109375 271
  129.0699 23713.5625 81
  131.0855 31400.7890625 108
  133.0648 16785.1484375 57
  133.1012 25917.63671875 88
  135.0804 18549.9375 63
  137.0597 27465.947265625 94
  139.0754 13942.9873046875 47
  141.0546 22858.765625 78
  141.0699 17223.197265625 58
  142.0777 19496.375 66
  143.0855 90635.0390625 313
  145.0648 24017.060546875 82
  145.1012 75249.890625 260
  147.0804 19770.5234375 67
  147.1168 19179.703125 65
  149.0597 15121.41796875 51
  149.0961 13404.353515625 45
  155.0855 27638.751953125 94
  156.0934 28932.0390625 99
  157.1012 134798.453125 466
  159.0804 49736.2734375 171
  159.1168 73925.25 255
  161.0961 50671.28125 174
  163.0754 14410.9873046875 49
  166.0777 17254.73046875 58
  167.0836 9547.9384765625 32
  169.1012 135628.453125 469
  171.0804 23588.072265625 80
  171.1168 139919.078125 484
  173.0961 102131.1640625 353
  175.1118 50817.9375 175
  179.0855 15843.6845703125 54
  181.1012 84638.671875 292
  183.0804 13345.2763671875 45
  185.0961 233462.8125 809
  187.1118 132387.4375 458
  189.1274 43920.203125 151
  191.1067 45248.2734375 156
  197.0961 131451.03125 455
  199.1118 267836.21875 928
  203.1067 85735.703125 296
  205.1223 16528.7421875 56
  209.0961 61300.0078125 211
  215.1067 207072.171875 717
  217.1223 138049.28125 478
  227.1067 184810.09375 640
  233.1172 68202.4453125 235
  235.1329 33757.85546875 116
  245.1172 254825.328125 883
  263.1278 126158.2109375 436
  287.1278 18367.869140625 62
  305.1384 68279.234375 236
  323.1489 25665.56640625 88
//