ACCESSION: MSBNK-RIKEN_NPDepo-NGA00878
RECORD_TITLE: Zearalenol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Resorcinols, Lactones

CH$NAME: Zearalenol
CH$COMPOUND_CLASS: Carbohydrates
CH$FORMULA: C₁₈H₂₄O₅
CH$EXACT_MASS: 320.389
CH$SMILES: C[C@H]1CCCC(O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1
CH$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/b7-3+/t12-,14?/m0/s1
CH$LINK: CAS 36455-72-8 71030-11-0
CH$LINK: CHEMSPIDER 4754563
CH$LINK: INCHIKEY FPQFYIAXQDXNOR-FLBVUZLHSA-N
CH$LINK: PUBCHEM CID:6427035

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0292000000-f3435089965271e17e4c
PK$NUM_PEAK: 418
PK$PEAK: m/z int. rel.int.
  80.7 2.17 2
  80.8 3.53 3
  80.9 4.73 4
  81.0 5.49 5
  81.1 5.71 5
  81.2 5.25 5
  81.3 4.04 4
  120.9 4.14 4
  121.0 5.36 5
  121.1 6.89 6
  121.2 8.0 7
  121.3 7.51 7
  121.4 5.16 5
  121.5 2.16 2
  134.6 2.52 2
  134.7 4.06 4
  134.8 6.08 6
  134.9 7.83 7
  135.0 8.56 8
  135.1 8.34 8
  135.2 7.93 7
  135.3 7.28 7
  135.4 5.59 5
  135.5 2.95 2
  174.5 1.72 1
  174.6 3.14 3
  174.7 5.58 5
  174.8 9.1 9
  174.9 12.91 12
  175.0 15.36 15
  175.1 15.26 15
  175.2 12.94 12
  175.3 9.58 9
  175.4 5.94 5
  175.5 2.56 2
  176.4 1.35 1
  176.5 2.83 2
  176.6 5.38 5
  176.7 8.88 8
  176.8 12.82 12
  176.9 16.4 16
  177.0 18.97 18
  177.1 20.31 20
  177.2 20.02 19
  177.3 17.09 17
  177.4 11.34 11
  177.5 4.81 4
  188.5 2.22 2
  188.6 3.17 3
  188.7 5.97 5
  188.8 10.75 10
  188.9 15.9 15
  189.0 19.35 19
  189.1 20.32 20
  189.2 18.86 18
  189.3 14.78 14
  189.4 8.63 8
  189.5 2.8 2
  200.7 2.37 2
  200.8 5.14 5
  200.9 8.49 8
  201.0 10.24 10
  201.1 9.2 9
  201.2 6.43 6
  201.3 3.88 3
  202.6 2.29 2
  202.7 4.65 4
  202.8 7.52 7
  202.9 10.36 10
  203.0 12.38 12
  203.1 12.96 12
  203.2 12.2 12
  203.3 10.5 10
  203.4 7.85 7
  203.5 4.44 4
  214.5 1.25 1
  214.6 3.77 3
  214.7 7.65 7
  214.8 11.5 11
  214.9 14.2 14
  215.0 15.37 15
  215.1 14.83 14
  215.2 12.49 12
  215.3 8.88 8
  215.4 5.08 5
  215.5 2.02 2
  216.5 3.94 3
  216.6 5.27 5
  216.7 6.95 6
  216.8 8.93 8
  216.9 10.64 10
  217.0 11.29 11
  217.1 10.79 10
  217.2 9.73 9
  217.3 8.31 8
  217.4 6.09 6
  217.5 3.19 3
  228.6 2.56 2
  228.7 4.2 4
  228.8 6.56 6
  228.9 9.7 9
  229.0 12.38 12
  229.1 13.25 13
  229.2 12.25 12
  229.3 10.13 10
  229.4 7.34 7
  229.5 4.17 4
  232.7 1.1 1
  232.8 2.64 2
  232.9 4.21 4
  233.0 5.01 5
  233.1 4.86 4
  233.2 4.25 4
  233.3 3.59 3
  233.4 2.78 2
  233.5 1.68 1
  233.6 0.65 0
  233.7 0.11 0
  233.8 0.1 0
  233.9 0.17 0
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  238.7 0.99 0
  238.8 1.36 1
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  239.3 0.81 0
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  239.5 0.71 0
  239.6 0.42 0
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  242.6 0.97 0
  242.7 1.37 1
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  242.9 1.64 1
  243.0 1.98 1
  243.1 2.75 2
  243.2 3.45 3
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  243.4 2.46 2
  243.5 1.29 1
  243.6 0.43 0
  243.7 0.15 0
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  246.9 1.59 1
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  257.1 14.48 14
  257.2 15.98 15
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  257.4 12.21 12
  257.5 7.27 7
  257.6 2.49 2
  258.7 1.35 1
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  258.9 4.73 4
  259.0 5.56 5
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  259.3 5.94 5
  259.4 4.18 4
  266.5 1.82 1
  266.6 2.87 2
  266.7 5.21 5
  266.8 10.33 10
  266.9 19.07 19
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  267.1 37.04 37
  267.2 38.42 38
  267.3 33.79 33
  267.4 25.25 25
  267.5 14.99 14
  267.6 5.75 5
  267.7 0.71 0
  284.2 0.2 0
  284.3 2.14 2
  284.4 5.91 5
  284.5 9.51 9
  284.6 12.72 12
  284.7 20.04 20
  284.8 36.87 36
  284.9 62.05 61
  285.0 86.37 86
  285.1 99.95 99
  285.2 100.0 99
  285.3 89.64 89
  285.4 71.08 71
  285.5 45.41 45
  285.6 18.59 18
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  303.1 45.02 44
  303.2 46.33 46
  303.3 41.19 41
  303.4 31.11 31
  303.5 18.34 18
  303.6 6.52 6
  303.7 0.02 0
  320.6 1.21 1
  320.7 2.93 2
  320.8 5.3 5
  320.9 7.13 7
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  321.1 8.32 8
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  321.5 6.58 6
  321.6 3.29 3
//