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MassBank Record: MSBNK-HBM4EU-HB002975

3-Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M-H]-

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

ACCESSION: MSBNK-HBM4EU-HB002975
RECORD_TITLE: 3-Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 60%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 10.822 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$FOCUSED_ION: BASE_PEAK 397.1505
MS$FOCUSED_ION: PRECURSOR_M/Z 337.1293
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4720813.125
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$SPLASH: splash10-0ab9-1595000000-eec92726482c7a28911f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -0.37
  167.072 C9H11O3- 1 167.0714 4.03
  168.0427 C8H8O4- 1 168.0428 -0.64
  173.0605 C11H9O2- 1 173.0608 -1.81
  175.076 C11H11O2- 1 175.0765 -2.51
  191.0712 C11H11O3- 1 191.0714 -1.08
  199.0765 C13H11O2- 1 199.0765 0.02
  201.0925 C13H13O2- 1 201.0921 1.88
  203.0715 C12H11O3- 1 203.0714 0.88
  203.108 C13H15O2- 1 203.1078 1.06
  205.087 C12H13O3- 1 205.087 -0.07
  217.0868 C13H13O3- 1 217.087 -1.13
  219.1025 C13H15O3- 1 219.1027 -0.73
  229.0867 C14H13O3- 1 229.087 -1.44
  247.0976 C14H15O4- 1 247.0976 -0.08
  259.0976 C15H15O4- 1 259.0976 0.19
  265.1079 C14H17O5- 1 265.1081 -0.8
  277.1078 C15H17O5- 1 277.1081 -1.21
  307.1182 C16H19O6- 1 307.1187 -1.77
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.0138 36843.5 256
  167.072 2519.9 17
  168.0427 9371.4 65
  173.0605 93223.3 648
  175.076 10081.1 70
  191.0712 18157.4 126
  199.0765 12830.7 89
  201.0925 11015.8 76
  203.0715 9878.1 68
  203.108 3124.6 21
  205.087 4535.5 31
  217.0868 86407.2 601
  219.1025 10713.6 74
  229.0867 31945.6 222
  247.0976 40294.4 280
  259.0976 5035.1 35
  265.1079 13051 90
  277.1078 19136.9 133
  307.1182 143551.8 999
//

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