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MassBank Record: HB003531

Zearalenone; LC-ESI-ITFT; MS2; CE: 15%; R=7500; [M+H]+

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

ACCESSION: HB003531
RECORD_TITLE: Zearalenone; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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 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$SPLASH: splash10-0fsi-0295000000-7639c570583f92aee110
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 -1.15
  69.0697 C5H9+ 1 69.0699 -2.25
  72.0572 C4H8O+ 1 72.057 3.92
  97.0648 C6H9O+ 1 97.0648 -0.18
  125.096 C8H13O+ 1 125.0961 -0.67
  137.0965 C9H13O+ 1 137.0961 2.86
  149.06 C9H9O2+ 1 149.0597 2.12
  157.0649 C11H9O+ 1 157.0648 0.49
  161.0597 C10H9O2+ 1 161.0597 0.15
  163.0753 C10H11O2+ 1 163.0754 -0.36
  165.0541 C9H9O3+ 1 165.0546 -3.16
  175.0748 C11H11O2+ 1 175.0754 -3.17
  177.0548 C10H9O3+ 1 177.0546 0.95
  177.091 C11H13O2+ 1 177.091 -0.22
  185.0595 C12H9O2+ 1 185.0597 -0.85
  187.0754 C12H11O2+ 1 187.0754 0.09
  189.0548 C11H9O3+ 1 189.0546 0.81
  199.0753 C13H11O2+ 1 199.0754 -0.15
  201.0907 C13H13O2+ 1 201.091 -1.74
  203.0704 C12H11O3+ 1 203.0703 0.4
  205.0487 C11H9O4+ 1 205.0495 -4.26
  205.0859 C12H13O3+ 1 205.0859 -0.06
  213.0549 C13H9O3+ 1 213.0546 1.45
  213.0914 C14H13O2+ 1 213.091 2.06
  215.0705 C13H11O3+ 1 215.0703 1.18
  217.0861 C13H13O3+ 1 217.0859 0.83
  221.081 C12H13O4+ 1 221.0808 0.66
  227.0709 C14H11O3+ 1 227.0703 2.7
  229.086 C14H13O3+ 1 229.0859 0.41
  231.0653 C13H11O4+ 1 231.0652 0.38
  239.1072 C16H15O2+ 1 239.1067 2.43
  241.086 C15H13O3+ 1 241.0859 0.44
  241.1223 C16H17O2+ 1 241.1223 0.09
  249.076 C13H13O5+ 1 249.0757 0.82
  257.1539 C17H21O2+ 1 257.1536 0.98
  265.122 C18H17O2+ 1 265.1223 -1.05
  275.1649 C17H23O3+ 1 275.1642 2.75
  283.133 C18H19O3+ 1 283.1329 0.53
  301.1437 C18H21O4+ 1 301.1434 0.86
  319.1542 C18H23O5+ 1 319.154 0.59
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  55.0178 7860.4 21
  69.0697 9200 25
  72.0572 5122.3 14
  97.0648 24097.5 66
  125.096 9794.6 26
  137.0965 1975.1 5
  149.06 4756.8 13
  157.0649 3422.6 9
  161.0597 5208 14
  163.0753 2807.6 7
  165.0541 1990.6 5
  175.0748 5377.9 14
  177.0548 7538.3 20
  177.091 3613.8 9
  185.0595 27657.3 76
  187.0754 134145 369
  189.0548 32813.8 90
  199.0753 3531.6 9
  201.0907 4836.3 13
  203.0704 54886.2 151
  205.0487 6844.5 18
  205.0859 49233.8 135
  213.0549 11040.1 30
  213.0914 3358.5 9
  215.0705 25155.6 69
  217.0861 39747.5 109
  221.081 22054.8 60
  227.0709 6723.9 18
  229.086 24974.7 68
  231.0653 166397.3 458
  239.1072 5552.3 15
  241.086 15672.2 43
  241.1223 4546 12
  249.076 63334.7 174
  257.1539 16282 44
  265.122 47774.8 131
  275.1649 4481.8 12
  283.133 362403.3 999
  301.1437 345542.8 952
  319.1542 188796.5 520
//

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