MassBank Record: AC000257

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Trichoverrol A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+

Mass Spectrum
Chemical Structure
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ACCESSION: AC000257
RECORD_TITLE: Trichoverrol A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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 isolated standard

CH$NAME: Trichoverrol A
CH$NAME: [4b(2Z,4E,6S,7S)]-4-(6,7-dihydroxy-2,4-octadienoate) 12,13-Epoxy-trichothec-9-ene-4,15-diol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C23H32O7
CH$EXACT_MASS: 420.21480000000002519300323911011219024658203125
CH$SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO
CH$IUPAC: InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1
CH$LINK: CAS 76739-71-4
CH$LINK: CHEMSPIDER 10274911
CH$LINK: INCHIKEY QFKRKMXPKBHGGO-OYWHZMLYSA-N
CH$LINK: KNAPSACK C00012661
CH$LINK: PUBCHEM CID:101649339

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 1016
AC$CHROMATOGRAPHY: RETENTION_TIME 3.3
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 195.0621
MS$FOCUSED_ION: PRECURSOR_M/Z 443.2035
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0002-1900000000-891f7863a11f6aa0ad99
PK$ANNOTATION: 81.0704 C6H9+ 6.32
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  81.0699 190419.828125 41
  91.0542 153807.859375 33
  93.0699 220497.625 47
  95.0491 325056.71875 71
  105.0699 370964.25 81
  107.0855 182844.765625 39
  119.0855 260990.71875 56
  131.0855 208691.359375 45
  133.1012 564594.8125 124
  143.0855 173554.109375 37
  159.1168 236129.828125 51
  195.0628 4510742.0 999
//