ACCESSION: MSBNK-RIKEN_NPDepo-NGA00880
RECORD_TITLE: Zearalenol; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-004i-3930000000-86b39a9b92c26a564223
PK$NUM_PEAK: 508
PK$PEAK: m/z int. rel.int.
  54.5 3.09 3
  54.6 3.99 3
  54.7 6.19 6
  54.8 9.73 9
  54.9 13.38 13
  55.0 16.04 16
  55.1 17.81 17
  55.2 18.74 18
  55.3 17.48 17
  55.4 12.89 12
  55.5 6.42 6
  55.6 1.38 1
  66.2 0.96 0
  66.3 2.81 2
  66.4 6.0 5
  66.5 10.09 10
  66.6 15.57 15
  66.7 24.05 24
  66.8 35.28 35
  66.9 44.95 44
  67.0 48.16 48
  67.1 44.39 44
  67.2 36.48 36
  67.3 26.35 26
  67.4 14.94 14
  67.5 5.06 5
  68.3 1.82 1
  68.4 3.3 3
  68.5 4.8 4
  68.6 6.35 6
  68.7 8.76 8
  68.8 12.44 12
  68.9 16.26 16
  69.0 18.25 18
  69.1 17.7 17
  69.2 15.64 15
  69.3 12.93 12
  69.4 9.27 9
  69.5 4.87 4
  69.6 1.32 1
  70.8 2.18 2
  70.9 3.84 3
  71.0 5.42 5
  71.1 5.76 5
  71.2 4.58 4
  71.3 2.81 2
  78.5 1.88 1
  78.6 4.0 3
  78.7 6.27 6
  78.8 8.61 8
  78.9 11.74 11
  79.0 15.42 15
  79.1 17.54 17
  79.2 16.05 16
  79.3 11.35 11
  79.4 5.94 5
  79.5 2.24 2
  80.2 1.05 1
  80.3 3.05 3
  80.4 5.78 5
  80.5 7.17 7
  80.6 6.99 6
  80.7 9.21 9
  80.8 18.09 18
  80.9 30.94 30
  81.0 39.55 39
  81.1 39.27 39
  81.2 32.76 32
  81.3 24.39 24
  81.4 15.64 15
  81.5 7.31 7
  81.6 1.68 1
  92.3 1.48 1
  92.4 2.92 2
  92.5 4.42 4
  92.6 5.81 5
  92.7 8.52 8
  92.8 14.17 14
  92.9 21.55 21
  93.0 26.81 26
  93.1 27.66 27
  93.2 25.12 25
  93.3 20.52 20
  93.4 13.86 13
  93.5 6.34 6
  93.6 0.9 0
  94.4 0.48 0
  94.5 2.1 2
  94.6 6.8 6
  94.7 12.9 12
  94.8 18.39 18
  94.9 22.89 22
  95.0 27.44 27
  95.1 30.33 30
  95.2 27.73 27
  95.3 19.38 19
  95.4 9.97 9
  95.5 4.32 4
  104.5 1.11 1
  104.6 2.6 2
  104.7 4.58 4
  104.8 5.95 5
  104.9 5.85 5
  105.0 4.47 4
  106.5 1.38 1
  106.6 2.76 2
  106.7 4.71 4
  106.8 7.26 7
  106.9 10.08 10
  107.0 11.9 11
  107.1 11.48 11
  107.2 9.05 9
  107.3 6.06 6
  107.4 3.61 3
  108.4 2.15 2
  108.5 3.37 3
  108.6 5.93 5
  108.7 9.48 9
  108.8 12.2 12
  108.9 12.48 12
  109.0 11.36 11
  109.1 11.27 11
  109.2 12.37 12
  109.3 12.23 12
  109.4 9.32 9
  109.5 5.01 5
  109.6 1.74 1
  118.9 3.5 3
  119.0 5.21 5
  119.1 6.81 6
  119.2 7.41 7
  119.3 6.36 6
  119.4 4.01 4
  120.5 2.07 2
  120.6 3.49 3
  120.7 5.68 5
  120.8 9.0 8
  120.9 13.06 13
  121.0 17.14 17
  121.1 20.24 20
  121.2 20.94 20
  121.3 17.96 17
  121.4 11.75 11
  121.5 5.05 5
  121.6 0.81 0
  122.5 2.75 2
  122.6 4.97 4
  122.7 8.86 8
  122.8 13.53 13
  122.9 17.8 17
  123.0 20.91 20
  123.1 22.01 21
  123.2 19.9 19
  123.3 14.48 14
  123.4 7.83 7
  123.5 2.8 2
  130.6 2.75 2
  130.7 4.27 4
  130.8 5.98 5
  130.9 7.09 7
  131.0 7.45 7
  131.1 7.61 7
  131.2 7.59 7
  131.3 6.68 6
  131.4 4.63 4
  131.5 2.28 2
  132.7 2.06 2
  132.8 3.55 3
  132.9 5.18 5
  133.0 6.35 6
  133.1 6.83 6
  133.2 6.62 6
  133.3 5.56 5
  133.4 3.72 3
  134.6 0.9 0
  134.7 4.68 4
  134.8 11.1 11
  134.9 16.8 16
  135.0 18.75 18
  135.1 17.59 17
  135.2 15.73 15
  135.3 13.48 13
  135.4 9.66 9
  135.5 4.76 4
  135.6 1.14 1
  136.5 1.84 1
  136.6 3.19 3
  136.7 4.54 4
  136.8 5.44 5
  136.9 5.69 5
  137.0 5.72 5
  137.1 6.52 6
  137.2 8.41 8
  137.3 9.79 9
  137.4 8.5 8
  137.5 4.78 4
  144.6 1.33 1
  144.7 2.69 2
  144.8 4.31 4
  144.9 5.57 5
  145.0 6.32 6
  145.1 6.6 6
  145.2 6.14 6
  145.3 4.77 4
  145.4 2.98 2
  146.4 1.61 1
  146.5 3.15 3
  146.6 5.54 5
  146.7 8.34 8
  146.8 11.31 11
  146.9 14.36 14
  147.0 16.73 16
  147.1 16.86 16
  147.2 13.88 13
  147.3 8.77 8
  147.4 3.78 3
  148.4 1.2 1
  148.5 2.08 2
  148.6 5.22 5
  148.7 12.13 12
  148.8 21.78 21
  148.9 29.81 29
  149.0 32.23 32
  149.1 29.42 29
  149.2 24.47 24
  149.3 18.6 18
  149.4 11.48 11
  149.5 4.58 4
  160.4 4.25 4
  160.5 6.12 6
  160.6 9.52 9
  160.7 16.35 16
  160.8 26.67 26
  160.9 36.68 36
  161.0 42.05 42
  161.1 41.72 41
  161.2 37.01 36
  161.3 29.06 29
  161.4 19.12 19
  161.5 9.62 9
  161.6 2.93 2
  162.3 1.06 1
  162.4 2.97 2
  162.5 7.12 7
  162.6 12.22 12
  162.7 16.21 16
  162.8 17.97 17
  162.9 18.51 18
  163.0 19.88 19
  163.1 22.49 22
  163.2 23.74 23
  163.3 20.36 20
  163.4 12.56 12
  163.5 4.52 4
  164.4 1.99 1
  164.5 3.93 3
  164.6 7.21 7
  164.7 11.3 11
  164.8 14.86 14
  164.9 16.89 16
  165.0 17.35 17
  165.1 16.39 16
  165.2 13.64 13
  165.3 9.18 9
  165.4 4.4 4
  172.4 1.72 1
  172.5 2.52 2
  172.6 6.64 6
  172.7 13.74 13
  172.8 20.05 20
  172.9 23.58 23
  173.0 25.79 25
  173.1 26.34 26
  173.2 21.83 21
  173.3 12.23 12
  173.4 3.25 3
  174.3 1.05 1
  174.4 1.74 1
  174.5 7.89 7
  174.6 19.27 19
  174.7 34.69 34
  174.8 54.08 54
  174.9 76.0 75
  175.0 94.03 93
  175.1 100.0 99
  175.2 91.03 90
  175.3 70.8 70
  175.4 45.6 45
  175.5 22.01 21
  175.6 6.22 6
  176.4 2.7 2
  176.5 6.66 6
  176.6 14.95 14
  176.7 27.11 27
  176.8 38.58 38
  176.9 45.59 45
  177.0 49.19 49
  177.1 53.27 53
  177.2 56.62 56
  177.3 51.6 51
  177.4 34.63 34
  177.5 13.74 13
  177.6 1.18 1
  184.7 1.68 1
  184.8 3.88 3
  184.9 6.74 6
  185.0 9.55 9
  185.1 11.02 11
  185.2 10.39 10
  185.3 7.92 7
  185.4 4.77 4
  185.5 2.16 2
  186.3 1.68 1
  186.4 2.71 2
  186.5 5.19 5
  186.6 10.13 10
  186.7 17.41 17
  186.8 24.49 24
  186.9 28.31 28
  187.0 28.53 28
  187.1 27.35 27
  187.2 25.78 25
  187.3 22.19 22
  187.4 15.28 15
  187.5 7.11 7
  187.6 1.57 1
  188.4 1.47 1
  188.5 2.84 2
  188.6 8.58 8
  188.7 22.78 22
  188.8 41.17 41
  188.9 54.86 54
  189.0 57.83 57
  189.1 51.73 51
  189.2 41.12 41
  189.3 28.28 28
  189.4 15.0 14
  189.5 4.92 4
  190.7 1.94 1
  190.8 3.06 3
  190.9 4.83 4
  191.0 7.13 7
  191.1 8.56 8
  191.2 7.56 7
  191.3 4.47 4
  196.6 2.72 2
  196.7 5.24 5
  196.8 10.34 10
  196.9 16.14 16
  197.0 18.91 18
  197.1 17.1 17
  197.2 13.47 13
  197.3 11.04 11
  197.4 9.22 9
  197.5 6.18 6
  197.6 2.73 2
  198.5 1.13 1
  198.6 2.7 2
  198.7 4.98 4
  198.8 6.91 6
  198.9 7.94 7
  199.0 8.72 8
  199.1 9.95 9
  199.2 10.88 10
  199.3 9.88 9
  199.4 6.61 6
  199.5 2.84 2
  200.5 3.51 3
  200.6 6.46 6
  200.7 12.78 12
  200.8 20.62 20
  200.9 28.01 27
  201.0 34.89 34
  201.1 41.51 41
  201.2 45.08 45
  201.3 40.75 40
  201.4 27.69 27
  201.5 12.14 12
  201.6 2.06 2
  202.4 3.07 3
  202.5 3.9 3
  202.6 5.58 5
  202.7 8.41 8
  202.8 11.42 11
  202.9 13.33 13
  203.0 13.97 13
  203.1 13.82 13
  203.2 12.6 12
  203.3 9.68 9
  203.4 5.62 5
  203.5 2.19 2
  210.6 4.62 4
  210.7 7.88 7
  210.8 13.88 13
  210.9 20.4 20
  211.0 23.72 23
  211.1 21.67 21
  211.2 15.97 15
  211.3 10.14 10
  211.4 5.92 5
  211.5 3.15 3
  212.7 1.91 1
  212.8 3.45 3
  212.9 4.88 4
  213.0 5.44 5
  213.1 5.11 5
  213.2 4.43 4
  213.3 3.69 3
  213.4 2.81 2
  213.5 1.75 1
  213.6 0.88 0
  213.7 0.82 0
  213.8 1.8 1
  213.9 3.23 3
  214.0 4.12 4
  214.1 4.04 4
  214.2 3.39 3
  214.3 2.76 2
  214.4 2.7 2
  214.5 3.26 3
  214.6 6.26 6
  214.7 13.75 13
  214.8 25.73 25
  214.9 37.61 37
  215.0 43.54 43
  215.1 42.0 41
  215.2 35.66 35
  215.3 26.74 26
  215.4 16.15 16
  215.5 6.27 6
  215.8 0.47 0
  215.9 2.23 2
  216.0 4.23 4
  216.1 5.63 5
  216.2 6.28 6
  216.3 6.45 6
  216.4 6.29 6
  216.5 6.06 6
  216.6 7.01 7
  216.7 10.9 10
  216.8 17.29 17
  216.9 22.16 22
  217.0 21.95 21
  217.1 18.27 18
  217.2 15.54 15
  217.3 14.55 14
  217.4 12.19 12
  217.5 7.18 7
  217.6 2.22 2
  224.6 4.55 4
  224.7 6.49 6
  224.8 8.36 8
  224.9 9.82 9
  225.0 11.36 11
  225.1 13.33 13
  225.2 14.21 14
  225.3 11.89 11
  225.4 6.85 6
  225.5 2.21 2
  228.5 1.24 1
  228.6 3.85 3
  228.7 8.25 8
  228.8 13.72 13
  228.9 19.28 19
  229.0 24.26 24
  229.1 28.18 28
  229.2 29.81 29
  229.3 26.72 26
  229.4 18.15 18
  229.5 7.66 7
  237.6 1.98 1
  237.7 3.32 3
  237.8 5.16 5
  237.9 7.39 7
  238.0 8.89 8
  238.1 8.42 8
  238.2 6.18 6
  238.3 3.59 3
  238.7 2.84 2
  238.8 4.48 4
  238.9 6.21 6
  239.0 7.42 7
  239.1 7.4 7
  239.2 6.06 6
  239.3 4.02 4
  266.4 1.24 1
  266.5 3.05 3
  266.6 5.2 5
  266.7 6.26 6
  266.8 7.09 7
  266.9 11.2 11
  267.0 19.45 19
  267.1 26.33 26
  267.2 25.42 25
  267.3 17.08 17
  267.4 7.57 7
  267.5 1.95 1
  284.6 0.95 0
  284.7 3.37 3
  284.8 6.72 6
  284.9 8.73 8
  285.0 7.94 7
  285.1 6.01 6
  285.2 5.85 5
  285.3 7.43 7
  285.4 7.7 7
  285.5 5.12 5
  285.6 1.75 1
//