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MassBank Record: HB003532

Zearalenone; 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: HB003532
RECORD_TITLE: Zearalenone; 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 16

CH$NAME: Zearalenone
CH$NAME: 15,17-Dihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),2,15,17-tetraene-7,13-dione
CH$NAME: 16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O5
CH$EXACT_MASS: 318.1467
CH$SMILES: CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
CH$IUPAC: InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3
CH$LINK: CAS 17924-92-4
CH$LINK: PUBCHEM CID:165628
CH$LINK: INCHIKEY MBMQEIFVQACCCH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 145156

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 21.136 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$FOCUSED_ION: BASE_PEAK 319.1547
MS$FOCUSED_ION: PRECURSOR_M/Z 319.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8085958.734131
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$SPLASH: splash10-014i-0009000000-a9ada62ad6b9128287e0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.057 C4H8O+ 1 72.057 0.64
  97.0645 C6H9O+ 1 97.0648 -3.16
  187.0755 C12H11O2+ 1 187.0754 0.66
  217.0859 C13H13O3+ 1 217.0859 0.13
  231.0657 C13H11O4+ 1 231.0652 2.23
  249.0758 C13H13O5+ 1 249.0757 0.2
  257.1543 C17H21O2+ 1 257.1536 2.53
  275.1652 C17H23O3+ 1 275.1642 3.75
  283.133 C18H19O3+ 1 283.1329 0.53
  301.144 C18H21O4+ 1 301.1434 1.77
  319.1545 C18H23O5+ 1 319.154 1.55
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  72.057 3145.7 2
  97.0645 2424.2 1
  187.0755 4995.4 3
  217.0859 5602.3 3
  231.0657 13362.1 9
  249.0758 22867.1 16
  257.1543 10539.6 7
  275.1652 3089.1 2
  283.133 59300.6 41
  301.144 157232.5 110
  319.1545 1423462 999
//

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