ACCESSION: MSBNK-HBM4EU-HB003539
RECORD_TITLE: b Zearalenol; 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 18

CH$NAME: b Zearalenol
CH$NAME: 8,16,18-trihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₄O₅
CH$EXACT_MASS: 320.1624
CH$SMILES: CC1CCCC(CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1)O
CH$IUPAC: InChI=1S/C18H24O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,14,19-21H,2,4-6,8-9H2,1H3
CH$LINK: CAS 71030-11-0
CH$LINK: PUBCHEM CID:134602
CH$LINK: INCHIKEY FPQFYIAXQDXNOR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 118631

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 21.325 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$FOCUSED_ION: BASE_PEAK 219.0177
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 844328.515625
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$SPLASH: splash10-0udi-0019000000-cb4ca576cd01055219c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  189.0907 C12H13O2+ 1 189.091 -1.56
  207.1013 C12H15O3+ 1 207.1016 -1.25
  251.0907 C13H15O5+ 1 251.0914 -2.91
  285.1491 C18H21O3+ 1 285.1485 2
  303.1587 C18H23O4+ 1 303.1591 -1.43
  321.1693 C18H25O5+ 1 321.1697 -1.09
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  189.0907 8478.6 68
  207.1013 7318 59
  251.0907 4348.9 35
  285.1491 5890.7 47
  303.1587 123074.9 999
  321.1693 8841.2 71
//