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MassBank Record: MSBNK-HBM4EU-HB003524

3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 20%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB003524
RECORD_TITLE: 3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 20%; R=7500; [M+H]+
DATE: 2021.10.11
AUTHORS: Laurent Debrauwer, Emilien L. Jamin, Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
LICENSE: CC0
COPYRIGHT: Copyright (c) 2021 by Research Centre in Food Toxicology (TOXALIM), INRAE, MetaboHUB-Metatoul platform, Toulouse, France
COMMENT: HBM4EU - science and policy for a healthy future (https://www.hbm4eu.eu)
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 13

CH$NAME: 3 Acetyldeoxynivalenol
CH$NAME: Acetyldeoxynivalenol
CH$NAME: [3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2`-oxirane]-10-yl] acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H22O7
CH$EXACT_MASS: 338.1366
CH$SMILES: CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
CH$IUPAC: InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3
CH$LINK: CAS 50722-38-8
CH$LINK: CHEBI 175302
CH$LINK: PUBCHEM CID:104759
CH$LINK: INCHIKEY ADFIQZBYNGPCGY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 94569
CH$LINK: COMPTOX DTXSID50921817

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$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: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Hypersil GOLD C18 1.9 um 100 x 2.1 mm Thermo Fisher Scientific
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 0/100 at 30 min, 0/100 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.741 min
AC$CHROMATOGRAPHY: SOLVENT A water with 5% methanol and 0.1% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% acetic acid

MS$FOCUSED_ION: BASE_PEAK 339.1436
MS$FOCUSED_ION: PRECURSOR_M/Z 339.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 15478757.75732
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.2.0

PK$SPLASH: splash10-000i-0069000000-9b544439bdaf0229ccdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0646 C7H9O+ 1 109.0648 -1.85
  125.0593 C7H9O2+ 1 125.0597 -3.47
  137.0595 C8H9O2+ 1 137.0597 -1.42
  153.0544 C8H9O3+ 1 153.0546 -1.17
  163.075 C10H11O2+ 1 163.0754 -2.04
  173.0957 C12H13O+ 1 173.0961 -2.27
  175.0747 C11H11O2+ 1 175.0754 -3.52
  179.0697 C10H11O3+ 1 179.0703 -3.01
  187.1109 C13H15O+ 1 187.1117 -4.28
  189.0908 C12H13O2+ 1 189.091 -1.17
  193.0856 C11H13O3+ 1 193.0859 -1.42
  197.0962 C14H13O+ 1 197.0961 0.51
  201.0907 C13H13O2+ 1 201.091 -1.67
  203.1063 C13H15O2+ 1 203.1067 -1.6
  205.0854 C12H13O3+ 1 205.0859 -2.51
  213.0909 C14H13O2+ 1 213.091 -0.59
  215.1065 C14H15O2+ 1 215.1067 -0.85
  219.1012 C13H15O3+ 1 219.1016 -1.75
  223.0965 C12H15O4+ 1 223.0965 0.18
  225.0903 C15H13O2+ 1 225.091 -2.95
  231.1011 C14H15O3+ 1 231.1016 -1.96
  233.1168 C14H17O3+ 1 233.1172 -1.6
  243.1012 C15H15O3+ 1 243.1016 -1.67
  249.1119 C14H17O4+ 1 249.1121 -1.12
  261.1117 C15H17O4+ 1 261.1121 -1.79
  279.1222 C15H19O5+ 1 279.1227 -1.92
  291.1215 C16H19O5+ 1 291.1227 -4.23
  293.1372 C16H21O5+ 1 293.1384 -3.84
  297.1326 C15H21O6+ 1 297.1333 -2.33
  321.1328 C17H21O6+ 1 321.1333 -1.44
  339.1436 C17H23O7+ 1 339.1438 -0.81
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  109.0646 6780.9 7
  125.0593 8879.2 9
  137.0595 21086.5 22
  153.0544 7171.8 7
  163.075 4041.5 4
  173.0957 2903.2 3
  175.0747 11298.2 12
  179.0697 3846.9 4
  187.1109 7690.8 8
  189.0908 22980.9 24
  193.0856 1995.6 2
  197.0962 4173.7 4
  201.0907 27824 29
  203.1063 37095.2 39
  205.0854 4010.6 4
  213.0909 56011.6 60
  215.1065 29179.6 31
  219.1012 12828.7 13
  223.0965 6768.9 7
  225.0903 5312.5 5
  231.1011 182198 195
  233.1168 10769.5 11
  243.1012 41032.4 44
  249.1119 19170.7 20
  261.1117 64619.7 69
  279.1222 163907 175
  291.1215 16178.8 17
  293.1372 2667.8 2
  297.1326 41394 44
  321.1328 71567.2 76
  339.1436 930932.2 999
//

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