ACCESSION: MSBNK-RIKEN_NPDepo-NGA00877
RECORD_TITLE: Zearalenol; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0udr-0179000000-ee9c417f53e44fd64199
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  134.6 0.62 0
  134.7 1.98 1
  134.8 3.88 3
  134.9 5.34 5
  135.0 5.75 5
  135.1 5.39 5
  135.2 4.9 4
  135.3 4.4 4
  135.4 3.55 3
  135.5 2.21 2
  176.5 0.69 0
  176.6 1.99 1
  176.7 4.42 4
  176.8 6.88 6
  176.9 8.43 8
  177.0 9.08 9
  177.1 9.29 9
  177.2 8.92 8
  177.3 7.32 7
  177.4 4.56 4
  177.5 1.83 1
  188.6 1.7 1
  188.7 3.04 3
  188.8 5.19 5
  188.9 7.28 7
  189.0 8.62 8
  189.1 9.26 9
  189.2 9.16 9
  189.3 7.69 7
  189.4 4.78 4
  189.5 1.73 1
  214.9 3.07 3
  215.0 4.07 4
  215.1 5.28 5
  215.2 5.83 5
  215.3 4.86 4
  215.4 2.74 2
  256.6 1.66 1
  256.7 2.86 2
  256.8 4.55 4
  256.9 6.64 6
  257.0 8.58 8
  257.1 9.68 9
  257.2 9.7 9
  257.3 8.51 8
  257.4 6.02 6
  257.5 2.89 2
  258.8 2.06 2
  258.9 3.25 3
  259.0 4.52 4
  259.1 5.29 5
  259.2 5.21 5
  259.3 4.34 4
  259.4 2.98 2
  266.6 1.68 1
  266.7 3.77 3
  266.8 7.31 7
  266.9 11.45 11
  267.0 14.72 14
  267.1 16.36 16
  267.2 16.71 16
  267.3 15.9 15
  267.4 13.03 13
  267.5 7.95 7
  267.6 2.69 2
  284.3 1.12 1
  284.4 2.97 2
  284.5 5.74 5
  284.6 10.15 10
  284.7 18.02 18
  284.8 31.27 31
  284.9 49.49 49
  285.0 68.11 68
  285.1 80.8 80
  285.2 84.6 84
  285.3 79.91 79
  285.4 66.21 66
  285.5 43.43 43
  285.6 18.06 18
  285.7 0.84 0
  302.2 0.1 0
  302.3 1.43 1
  302.4 4.45 4
  302.5 8.03 8
  302.6 12.43 12
  302.7 20.3 20
  302.8 34.04 34
  302.9 52.55 52
  303.0 71.88 71
  303.1 88.48 88
  303.2 99.51 99
  303.3 99.99 99
  303.4 84.11 84
  303.5 53.31 53
  303.6 20.31 20
  303.7 0.15 0
  320.2 0.27 0
  320.3 1.49 1
  320.4 3.72 3
  320.5 6.12 6
  320.6 8.08 8
  320.7 10.62 10
  320.8 16.59 16
  320.9 27.76 27
  321.0 41.39 41
  321.1 51.62 51
  321.2 54.77 54
  321.3 51.07 51
  321.4 41.68 41
  321.5 27.67 27
  321.6 12.62 12
  321.7 2.4 2
//