ACCESSION: MSBNK-Athens_Univ-AU596701
RECORD_TITLE: Vomitoxin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2020.04.11
AUTHORS: Varvara Nikolopoulou, Anthi Panara, Reza Aalizadeh, Nikolaos Thomaidis
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2020 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5967

CH$NAME: Vomitoxin
CH$NAME: Rd toxin
CH$NAME: 3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-4-one
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₂₀O₆
CH$EXACT_MASS: 296.126
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
CH$IUPAC: InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3
CH$LINK: CAS 51481-10-8
CH$LINK: CHEMSPIDER 380420
CH$LINK: INCHIKEY LINOMUASTDIRTM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:430147

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.924 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 297.1333
MS$FOCUSED_ION: PRECURSOR_M/Z 297.1333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.8.0

PK$SPLASH: splash10-0ugj-0690000000-94389778ddcfcbbdfa2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0587 C7H9O2+ 1 125.0597 -7.97
  145.1011 C11H13+ 1 145.1012 -0.68
  159.0807 C11H11O+ 1 159.0804 1.93
  161.0599 C10H9O2+ 1 161.0597 0.92
  173.0965 C12H13O+ 1 173.0961 2.44
  175.0767 C11H11O2+ 1 175.0754 7.61
  177.0904 C11H13O2+ 1 177.091 -3.69
  189.0913 C12H13O2+ 1 189.091 1.41
  197.0946 C14H13O+ 1 197.0961 -7.49
  203.1072 C13H15O2+ 1 203.1067 2.52
  231.1032 C14H15O3+ 1 231.1016 6.89
  249.1102 C14H17O4+ 1 249.1121 -7.9
  251.1281 C14H19O4+ 1 251.1278 1.24
  261.1119 C15H17O4+ 1 261.1121 -0.77
  279.1251 C15H19O5+ 1 279.1227 8.61
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.0587 352 214
  145.1011 316 192
  159.0807 364 222
  161.0599 320 195
  173.0965 300 183
  175.0767 460 280
  177.0904 308 188
  189.0913 456 278
  197.0946 480 293
  203.1072 1636 999
  231.1032 828 505
  249.1102 896 547
  251.1281 312 190
  261.1119 352 214
  279.1251 336 205
//