ACCESSION: MSBNK-HBM4EU-HB004046
RECORD_TITLE: Zearalenone; 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 1600

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 21.215 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$FOCUSED_ION: BASE_PEAK 319.1552
MS$FOCUSED_ION: PRECURSOR_M/Z 319.154
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9215349.875732
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$SPLASH: splash10-000i-0970000000-8dc08b482fa66bef0fb9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0179 C3H3O+ 1 55.0178 0.46
  69.0698 C5H9+ 1 69.0699 -1.64
  97.0649 C6H9O+ 1 97.0648 1
  107.086 C8H11+ 1 107.0855 4.17
  119.086 C9H11+ 1 119.0855 3.78
  123.0443 C7H7O2+ 1 123.0441 1.81
  125.0963 C8H13O+ 1 125.0961 1.62
  133.1017 C10H13+ 1 133.1012 4.04
  149.0599 C9H9O2+ 1 149.0597 1.18
  157.0649 C11H9O+ 1 157.0648 0.83
  161.0599 C10H9O2+ 1 161.0597 0.91
  163.039 C9H7O3+ 1 163.039 0.47
  163.0756 C10H11O2+ 1 163.0754 1.45
  165.0183 C8H5O4+ 1 165.0182 0.68
  169.0651 C12H9O+ 1 169.0648 1.91
  173.06 C11H9O2+ 1 173.0597 1.93
  175.0391 C10H7O3+ 1 175.039 0.53
  175.0755 C11H11O2+ 1 175.0754 1
  177.0547 C10H9O3+ 1 177.0546 0.32
  177.0912 C11H13O2+ 1 177.091 0.97
  185.0599 C12H9O2+ 1 185.0597 1.16
  187.0756 C12H11O2+ 1 187.0754 1.1
  189.0548 C11H9O3+ 1 189.0546 1.1
  193.0498 C10H9O4+ 1 193.0495 1.43
  199.0755 C13H11O2+ 1 199.0754 0.5
  201.0918 C13H13O2+ 1 201.091 4.12
  203.0705 C12H11O3+ 1 203.0703 1.18
  205.0491 C11H9O4+ 1 205.0495 -1.94
  205.0862 C12H13O3+ 1 205.0859 1.15
  213.0553 C13H9O3+ 1 213.0546 2.98
  213.0912 C14H13O2+ 1 213.091 0.79
  215.0707 C13H11O3+ 1 215.0703 1.94
  215.1072 C14H15O2+ 1 215.1067 2.68
  217.086 C13H13O3+ 1 217.0859 0.21
  221.0809 C12H13O4+ 1 221.0808 0.5
  225.0916 C15H13O2+ 1 225.091 2.49
  227.0709 C14H11O3+ 1 227.0703 2.96
  228.0771 C14H12O3+ 1 228.0781 -4.49
  229.0862 C14H13O3+ 1 229.0859 1.12
  231.0654 C13H11O4+ 1 231.0652 0.87
  237.0909 C16H13O2+ 1 237.091 -0.34
  240.0779 C15H12O3+ 1 240.0781 -1
  241.086 C15H13O3+ 1 241.0859 0.28
  241.1233 C16H17O2+ 1 241.1223 4.3
  243.1012 C15H15O3+ 1 243.1016 -1.33
  249.0765 C13H13O5+ 1 249.0757 2.97
  255.102 C16H15O3+ 1 255.1016 1.75
  255.1382 C17H19O2+ 1 255.138 0.94
  265.1223 C18H17O2+ 1 265.1223 0.09
  283.1338 C18H19O3+ 1 283.1329 3.37
  301.1447 C18H21O4+ 1 301.1434 4.1
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  55.0179 6561.6 27
  69.0698 14374.8 59
  97.0649 14141.1 58
  107.086 3362.7 13
  119.086 3870.1 16
  123.0443 4117.7 17
  125.0963 10682.8 44
  133.1017 2986.2 12
  149.0599 5495.1 22
  157.0649 30491.8 126
  161.0599 22681.9 94
  163.039 6301.3 26
  163.0756 7503.6 31
  165.0183 14676.5 60
  169.0651 15494.8 64
  173.06 4759.2 19
  175.0391 16065.6 66
  175.0755 32448.1 134
  177.0547 19349 80
  177.0912 16741.7 69
  185.0599 177403.5 735
  187.0756 240979.4 999
  189.0548 86971.2 360
  193.0498 3215 13
  199.0755 13733.5 56
  201.0918 8176.7 33
  203.0705 210876.2 874
  205.0491 19548.6 81
  205.0862 55775.3 231
  213.0553 29558.2 122
  213.0912 20631.2 85
  215.0707 26180.8 108
  215.1072 2583 10
  217.086 8700.8 36
  221.0809 17715.8 73
  225.0916 4295.6 17
  227.0709 17626.2 73
  228.0771 6302.4 26
  229.0862 22969.8 95
  231.0654 57377.7 237
  237.0909 3218.9 13
  240.0779 3064.5 12
  241.086 31584.8 130
  241.1233 6502.4 26
  243.1012 3881.6 16
  249.0765 3989.7 16
  255.102 3636.1 15
  255.1382 16166.2 67
  265.1223 22855.3 94
  283.1338 39209.6 162
  301.1447 13197.3 54
//