ACCESSION: MSBNK-HBM4EU-HB003534
RECORD_TITLE: a Zearalenol; LC-ESI-ITFT; MS2; CE: 15%; 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 17

CH$NAME: a Zearalenol
CH$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 5916-52-9
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 20.859 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$FOCUSED_ION: BASE_PEAK 321.1703
MS$FOCUSED_ION: PRECURSOR_M/Z 321.1697
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6098169.081055
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$SPLASH: splash10-000i-0292000000-d8af235126e776ad195f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0701 C6H9+ 1 81.0699 2.72
  121.1013 C9H13+ 1 121.1012 1.27
  135.1169 C10H15+ 1 135.1168 0.65
  149.0592 C9H9O2+ 1 149.0597 -3.61
  161.0594 C10H9O2+ 1 161.0597 -2.13
  163.0383 C9H7O3+ 1 163.039 -3.86
  165.0185 C8H5O4+ 1 165.0182 1.52
  167.0333 C8H7O4+ 1 167.0339 -3.34
  175.0395 C10H7O3+ 1 175.039 3.16
  175.0758 C11H11O2+ 1 175.0754 2.67
  177.0549 C10H9O3+ 1 177.0546 1.47
  189.0551 C11H9O3+ 1 189.0546 2.59
  193.0504 C10H9O4+ 1 193.0495 4.23
  200.1405 C11H20O3+ 1 200.1407 -0.87
  203.0709 C12H11O3+ 1 203.0703 3.1
  215.0711 C13H11O3+ 1 215.0703 3.73
  217.0861 C13H13O3+ 1 217.0859 0.9
  229.0861 C14H13O3+ 1 229.0859 0.81
  259.1696 C17H23O2+ 1 259.1693 1.38
  267.1378 C18H19O2+ 1 267.138 -0.64
  285.1488 C18H21O3+ 1 285.1485 1.12
  303.1598 C18H23O4+ 1 303.1591 2.2
  321.1706 C18H25O5+ 1 321.1697 2.81
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  81.0701 4254.3 27
  121.1013 4060 26
  135.1169 12861 83
  149.0592 3851.3 25
  161.0594 3195.5 20
  163.0383 2282.9 14
  165.0185 4867.1 31
  167.0333 3758.4 24
  175.0395 5314.6 34
  175.0758 3084.2 20
  177.0549 6460.9 42
  189.0551 6874.5 44
  193.0504 7060.2 46
  200.1405 2194.5 14
  203.0709 4623.9 30
  215.0711 11750.5 76
  217.0861 14350.2 93
  229.0861 9157.6 59
  259.1696 15885.6 103
  267.1378 28926.8 188
  285.1488 153304.1 999
  303.1598 64715.3 421
  321.1706 11438.5 74
//