ACCESSION: MSBNK-RIKEN_NPDepo-NGA00879
RECORD_TITLE: Zearalenol; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-1790000000-cdb43c10ccd4818181a8
PK$NUM_PEAK: 382
PK$PEAK: m/z int. rel.int.
  66.6 2.68 2
  66.7 5.52 5
  66.8 9.23 9
  66.9 12.22 12
  67.0 12.86 12
  67.1 10.89 10
  67.2 7.59 7
  67.3 4.49 4
  78.6 1.85 1
  78.7 3.47 3
  78.8 5.12 5
  78.9 6.04 6
  79.0 6.11 6
  79.1 5.59 5
  79.2 4.56 4
  80.5 1.47 1
  80.6 2.94 2
  80.7 5.72 5
  80.8 9.0 8
  80.9 11.69 11
  81.0 14.06 14
  81.1 17.0 16
  81.2 19.28 19
  81.3 17.77 17
  81.4 11.69 11
  81.5 4.5 4
  94.3 1.23 1
  94.4 3.23 3
  94.5 5.21 5
  94.6 6.44 6
  94.7 7.64 7
  94.8 9.47 9
  94.9 11.63 11
  95.0 13.43 13
  95.1 14.42 14
  95.2 13.92 13
  95.3 11.32 11
  95.4 7.24 7
  95.5 3.33 3
  106.8 2.72 2
  106.9 4.38 4
  107.0 5.77 5
  107.1 6.17 6
  107.2 5.49 5
  107.3 4.06 4
  108.7 2.79 2
  108.8 4.14 4
  108.9 7.12 7
  109.0 11.09 11
  109.1 14.33 14
  109.2 15.24 15
  109.3 13.3 13
  109.4 9.22 9
  109.5 4.64 4
  120.6 1.94 1
  120.7 5.37 5
  120.8 10.09 10
  120.9 13.33 13
  121.0 13.64 13
  121.1 13.13 13
  121.2 14.25 14
  121.3 15.58 15
  121.4 13.51 13
  121.5 7.74 7
  121.6 2.03 2
  122.4 0.3 0
  122.5 1.94 1
  122.6 5.2 5
  122.7 8.81 8
  122.8 11.19 11
  122.9 12.23 12
  123.0 13.08 13
  123.1 13.73 13
  123.2 12.54 12
  123.3 8.85 8
  123.4 4.43 4
  134.5 2.34 2
  134.6 4.07 4
  134.7 6.97 6
  134.8 10.44 10
  134.9 13.43 13
  135.0 15.54 15
  135.1 16.88 16
  135.2 17.07 17
  135.3 15.2 15
  135.4 11.0 10
  135.5 5.73 5
  135.6 1.53 1
  148.6 3.23 3
  148.7 6.09 6
  148.8 9.91 9
  148.9 12.94 12
  149.0 14.19 14
  149.1 14.08 14
  149.2 13.14 13
  149.3 11.06 11
  149.4 7.57 7
  149.5 3.7 3
  160.6 1.65 1
  160.7 3.29 3
  160.8 7.35 7
  160.9 13.3 13
  161.0 19.55 19
  161.1 23.88 23
  161.2 24.36 24
  161.3 20.33 20
  161.4 13.22 13
  161.5 6.03 6
  161.6 1.32 1
  162.5 1.04 1
  162.6 2.93 2
  162.7 5.7 5
  162.8 7.6 7
  162.9 8.15 8
  163.0 8.91 8
  163.1 10.83 10
  163.2 12.24 12
  163.3 10.92 10
  163.4 7.03 7
  163.5 2.91 2
  164.5 1.07 1
  164.6 2.83 2
  164.7 5.83 5
  164.8 9.18 9
  164.9 11.79 11
  165.0 13.06 13
  165.1 13.09 13
  165.2 12.21 12
  165.3 10.32 10
  165.4 7.19 7
  165.5 3.49 3
  166.7 2.04 2
  166.8 4.39 4
  166.9 7.74 7
  167.0 10.06 10
  167.1 9.6 9
  167.2 7.05 7
  167.3 4.49 4
  172.5 2.14 2
  172.6 3.66 3
  172.7 7.09 7
  172.8 10.91 10
  172.9 12.78 12
  173.0 12.3 12
  173.1 10.99 10
  173.2 9.76 9
  173.3 7.96 7
  173.4 5.18 5
  173.5 2.33 2
  174.3 1.51 1
  174.4 3.57 3
  174.5 8.08 8
  174.6 15.69 15
  174.7 25.07 25
  174.8 33.5 33
  174.9 39.66 39
  175.0 44.28 44
  175.1 47.72 47
  175.2 47.62 47
  175.3 40.57 40
  175.4 26.7 26
  175.5 11.36 11
  175.6 1.47 1
  176.3 0.7 0
  176.4 3.24 3
  176.5 9.02 9
  176.6 16.79 16
  176.7 24.48 24
  176.8 31.69 31
  176.9 39.74 39
  177.0 48.15 48
  177.1 53.1 53
  177.2 50.4 50
  177.3 39.33 39
  177.4 23.46 23
  177.5 8.81 8
  177.6 0.43 0
  186.8 3.16 3
  186.9 5.26 5
  187.0 8.23 8
  187.1 11.57 11
  187.2 13.53 13
  187.3 12.01 11
  187.4 7.34 7
  187.5 2.52 2
  188.4 1.33 1
  188.5 2.54 2
  188.6 6.18 6
  188.7 12.9 12
  188.8 22.7 22
  188.9 34.58 34
  189.0 45.62 45
  189.1 51.64 51
  189.2 49.69 49
  189.3 39.68 39
  189.4 24.55 24
  189.5 9.67 9
  189.6 1.12 1
  190.5 1.89 1
  190.6 3.69 3
  190.7 6.25 6
  190.8 9.24 9
  190.9 12.09 12
  191.0 13.7 13
  191.1 12.97 12
  191.2 10.14 10
  191.3 6.78 6
  191.4 4.08 4
  192.6 1.71 1
  192.7 3.81 3
  192.8 5.8 5
  192.9 6.47 6
  193.0 5.45 5
  193.1 3.49 3
  196.7 2.14 2
  196.8 3.91 3
  196.9 6.25 6
  197.0 7.6 7
  197.1 6.69 6
  198.6 2.3 2
  198.7 3.79 3
  198.8 5.26 5
  198.9 6.09 6
  199.0 6.46 6
  199.1 6.85 6
  199.2 6.79 6
  199.3 5.33 5
  199.4 2.79 2
  200.5 0.64 0
  200.6 3.26 3
  200.7 7.84 7
  200.8 13.98 13
  200.9 20.97 20
  201.0 26.93 26
  201.1 29.24 29
  201.2 27.18 27
  201.3 22.56 22
  201.4 17.05 17
  201.5 10.78 10
  201.6 4.59 4
  202.4 1.32 1
  202.5 3.35 3
  202.6 7.57 7
  202.7 12.69 12
  202.8 16.81 16
  202.9 19.22 19
  203.0 20.94 20
  203.1 23.12 23
  203.2 24.56 24
  203.3 21.99 21
  203.4 14.36 14
  203.5 5.37 5
  204.7 2.26 2
  204.8 4.2 4
  204.9 5.77 5
  205.0 6.28 6
  205.1 5.9 5
  205.2 5.17 5
  205.3 4.2 4
  210.7 3.73 3
  210.8 6.13 6
  210.9 8.76 8
  211.0 10.25 10
  211.1 10.07 10
  211.2 8.8 8
  211.3 7.23 7
  211.4 5.36 5
  211.5 3.04 3
  214.5 3.53 3
  214.6 6.01 6
  214.7 12.54 12
  214.8 22.64 22
  214.9 33.24 33
  215.0 41.52 41
  215.1 46.25 46
  215.2 45.8 45
  215.3 37.95 37
  215.4 23.63 23
  215.5 9.0 8
  216.5 3.35 3
  216.6 5.51 5
  216.7 10.55 10
  216.8 18.11 18
  216.9 26.05 26
  217.0 31.39 31
  217.1 32.71 32
  217.2 30.48 30
  217.3 25.17 25
  217.4 17.04 17
  217.5 8.05 8
  217.6 1.71 1
  225.0 4.85 4
  225.1 6.34 6
  225.2 8.47 8
  225.3 9.38 9
  225.4 7.55 7
  225.5 3.94 3
  226.7 3.02 3
  226.8 4.42 4
  226.9 5.86 5
  227.0 7.04 7
  227.1 7.45 7
  227.2 6.82 6
  227.3 5.37 5
  227.4 3.64 3
  228.6 5.93 5
  228.7 8.66 8
  228.8 16.25 16
  228.9 26.8 26
  229.0 34.35 34
  229.1 35.34 35
  229.2 32.25 32
  229.3 28.43 28
  229.4 22.93 22
  229.5 14.09 14
  229.6 4.76 4
  242.6 1.67 1
  242.7 3.4 3
  242.8 5.75 5
  242.9 7.96 7
  243.0 9.16 9
  243.1 8.98 8
  243.2 7.59 7
  243.3 5.52 5
  243.4 3.36 3
  256.4 2.45 2
  256.5 4.33 4
  256.6 5.78 5
  256.7 6.59 6
  256.8 8.27 8
  256.9 12.52 12
  257.0 18.44 18
  257.1 23.05 23
  257.2 24.5 24
  257.3 22.96 22
  257.4 18.7 18
  257.5 11.97 11
  257.6 4.87 4
  266.3 2.87 2
  266.4 4.81 4
  266.5 7.64 7
  266.6 12.63 12
  266.7 21.31 21
  266.8 33.05 33
  266.9 43.94 43
  267.0 50.16 50
  267.1 52.43 52
  267.2 53.96 53
  267.3 53.6 53
  267.4 45.74 45
  267.5 28.99 28
  267.6 10.86 10
  267.7 0.75 0
  284.0 1.87 1
  284.1 3.48 3
  284.2 5.06 5
  284.3 6.66 6
  284.4 7.68 7
  284.5 7.2 7
  284.6 7.36 7
  284.7 14.58 14
  284.8 34.55 34
  284.9 63.63 63
  285.0 89.12 89
  285.1 100.0 99
  285.2 96.01 95
  285.3 83.06 82
  285.4 63.79 63
  285.5 38.83 38
  285.6 14.27 14
  285.7 1.04 1
  302.5 0.48 0
  302.6 2.32 2
  302.7 5.73 5
  302.8 10.11 10
  302.9 14.53 14
  303.0 18.26 18
  303.1 20.53 20
  303.2 20.05 20
  303.3 16.02 16
  303.4 9.72 9
  303.5 3.98 3
//