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MassBank Record: MSBNK-HBM4EU-HB003525

3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+

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

ACCESSION: MSBNK-HBM4EU-HB003525
RECORD_TITLE: 3 Acetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-002r-0910000000-3bd559f7293f5b706da4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0696 C6H9+ 1 81.0699 -3.86
  97.0647 C6H9O+ 1 97.0648 -1.28
  107.0489 C7H7O+ 1 107.0491 -2.59
  109.0645 C7H9O+ 1 109.0648 -2.27
  123.0439 C7H7O2+ 1 123.0441 -1.1
  125.0594 C7H9O2+ 1 125.0597 -2.43
  131.0853 C10H11+ 1 131.0855 -1.86
  133.0644 C9H9O+ 1 133.0648 -2.87
  135.0438 C8H7O2+ 1 135.0441 -1.82
  135.08 C9H11O+ 1 135.0804 -3.24
  136.0518 C8H8O2+ 1 136.0519 -0.56
  137.0594 C8H9O2+ 1 137.0597 -2.2
  143.0853 C11H11+ 1 143.0855 -1.39
  145.0646 C10H9O+ 1 145.0648 -1.29
  145.1009 C11H13+ 1 145.1012 -2.08
  147.0801 C10H11O+ 1 147.0804 -2.59
  149.0595 C9H9O2+ 1 149.0597 -1.56
  149.0957 C10H13O+ 1 149.0961 -2.44
  151.0386 C8H7O3+ 1 151.039 -2.6
  151.0755 C9H11O2+ 1 151.0754 0.88
  153.0542 C8H9O3+ 1 153.0546 -2.96
  157.1009 C12H13+ 1 157.1012 -1.7
  159.0801 C11H11O+ 1 159.0804 -1.91
  159.1165 C12H15+ 1 159.1168 -2.34
  161.0594 C10H9O2+ 1 161.0597 -2.03
  161.0957 C11H13O+ 1 161.0961 -2.18
  163.0751 C10H11O2+ 1 163.0754 -1.48
  165.0911 C10H13O2+ 1 165.091 0.58
  167.0851 C13H11+ 1 167.0855 -2.37
  169.1012 C13H13+ 1 169.1012 -0.09
  171.0801 C12H11O+ 1 171.0804 -1.83
  173.0957 C12H13O+ 1 173.0961 -2
  175.075 C11H11O2+ 1 175.0754 -2.12
  175.1115 C12H15O+ 1 175.1117 -1.12
  177.0906 C11H13O2+ 1 177.091 -2.12
  179.0858 C14H11+ 1 179.0855 1.61
  183.0801 C13H11O+ 1 183.0804 -1.84
  185.0957 C13H13O+ 1 185.0961 -2.21
  187.0753 C12H11O2+ 1 187.0754 -0.56
  187.1114 C13H15O+ 1 187.1117 -2.08
  189.0906 C12H13O2+ 1 189.091 -1.98
  191.1072 C12H15O2+ 1 191.1067 3.03
  195.0797 C14H11O+ 1 195.0804 -3.58
  197.096 C14H13O+ 1 197.0961 -0.5
  201.0907 C13H13O2+ 1 201.091 -1.67
  203.1062 C13H15O2+ 1 203.1067 -2.12
  205.0854 C12H13O3+ 1 205.0859 -2.37
  213.0907 C14H13O2+ 1 213.091 -1.59
  215.1063 C14H15O2+ 1 215.1067 -1.56
  219.1009 C13H15O3+ 1 219.1016 -3.28
  225.0913 C15H13O2+ 1 225.091 1.25
  231.1009 C14H15O3+ 1 231.1016 -3.02
  251.1283 C14H19O4+ 1 251.1278 1.89
  279.1228 C15H19O5+ 1 279.1227 0.26
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  81.0696 9322.6 93
  97.0647 6294.2 63
  107.0489 14583.4 146
  109.0645 19829.3 199
  123.0439 18252 183
  125.0594 38386.3 386
  131.0853 17341.8 174
  133.0644 13238.7 133
  135.0438 6645.8 66
  135.08 19973.3 201
  136.0518 4403.4 44
  137.0594 75649.2 761
  143.0853 16803.4 169
  145.0646 17056.8 171
  145.1009 22846.1 230
  147.0801 25296.1 254
  149.0595 9421.4 94
  149.0957 8687.8 87
  151.0386 7870.8 79
  151.0755 6170 62
  153.0542 11144.1 112
  157.1009 39280.2 395
  159.0801 38845.1 391
  159.1165 12897.8 129
  161.0594 35354.8 356
  161.0957 22743.9 229
  163.0751 30493.7 307
  165.0911 5802.9 58
  167.0851 18087.6 182
  169.1012 20267.6 204
  171.0801 16739.4 168
  173.0957 31791.3 320
  175.075 99207.3 999
  175.1115 19490.8 196
  177.0906 15029.3 151
  179.0858 4276 43
  183.0801 10169.9 102
  185.0957 57186.5 575
  187.0753 12130.6 122
  187.1114 16196.4 163
  189.0906 34830.2 350
  191.1072 2525.3 25
  195.0797 13053.7 131
  197.096 14160.1 142
  201.0907 29505.9 297
  203.1062 47592.5 479
  205.0854 9326.3 93
  213.0907 43678.5 439
  215.1063 11253.4 113
  219.1009 13897.3 139
  225.0913 3782.3 38
  231.1009 29724.6 299
  251.1283 1847.7 18
  279.1228 10108.1 101
//

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