ACCESSION: MSBNK-AAFC-AC000233
RECORD_TITLE: T-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$NAME: T-2 Toxin
CH$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: 466.22027
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$LINK: INCHIKEY BXFOFFBJRFZBQZ-QYWOHJEZSA-N
CH$LINK: CAS 21259-20-1
CH$LINK: PUBCHEM CID:5284461
CH$LINK: CHEMSPIDER 58828722
CH$LINK: KNAPSACK C00003192
CH$LINK: COMPTOX DTXSID6021298

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$CHROMATOGRAPHY: RETENTION_TIME 3.56
AC$CHROMATOGRAPHY: NAPS_RTI 1164
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 467.226
MS$FOCUSED_ION: PRECURSOR_M/Z 467.227
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$SPLASH: splash10-066r-0495700000-c45cb1301c2a40e3a32b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  85.0652 C5H9O1+ 4.73
  105.0698 C8H9+ -0.84
  121.0645 C8H9O1+ -2.46
  125.0593 C7H9O2+ -3.26
  157.1002 C12H13+ -6.31
  169.1005 C13H13+ -4.09
  173.0952 C12H13O1+ -5.21
  185.0953 C13H13O1+ -4.33
  187.1107 C13H15O1+ -5.63
  197.0954 C14H13O1+ -3.56
  199.1111 C14H15O1+ -3.28
  203.1058 C13H15O2+ -4.25
  215.106 C14H15O2+ -3.09
  217.1214 C14H17O2+ -4.22
  227.1058 C15H15O2+ -3.8
  233.1164 C14H17O3+ -3.54
  245.1163 C15H17O3+ -3.78
  257.1164 C16H17O3+ -3.21
  263.1267 C15H19O4+ -4.13
  275.1267 C16H19O4+ -3.95
  287.1267 C17H19O4+ -3.79
  305.1372 C17H21O5+ -3.77
  323.1476 C17H23O6+ -4.06
  347.1473 C19H23O6+ -4.64
  347.1854 C20H27O5+ 0.27
  365.1578 C19H25O7+ -4.58
  389.1949 C22H29O6+ -2.49
  407.2049 C22H31O7+ -3.76
  425.2167 C22H33O8+ -0.69
  449.2153 C24H33O8+ -3.77
  467.226 C24H35O9+ -3.33
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  57.0707 35333.1484375 32
  85.0648 126290.640625 120
  105.0699 71413.8515625 67
  121.0648 78119.78125 73
  125.0597 35537.79296875 33
  157.1012 40131.76953125 37
  169.1012 69084.03125 65
  173.0961 54750.58984375 51
  185.0961 164879.046875 157
  187.1118 54455.65625 51
  197.0961 178388.359375 170
  199.1118 104065.8828125 98
  203.1067 67889.1953125 64
  215.1067 317463.75 303
  217.1223 101161.1171875 96
  227.1067 236587.234375 225
  233.1172 87801.984375 83
  245.1172 475680.21875 455
  257.1172 88282.171875 83
  263.1278 185931.046875 177
  275.1278 77829.59375 73
  287.1278 187495.265625 178
  305.1384 637078.6875 610
  323.1489 107140.8046875 101
  347.1489 59725.484375 56
  347.1853 45162.53125 42
  365.1595 299520.28125 286
  389.1959 58256.48828125 54
  407.2064 215072.34375 205
  425.217 47032.7578125 44
  449.217 244118.21875 233
  467.2276 1042317.625 999
//