MassBank Record: NGA00878



 Zearalenol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NGA00878
RECORD_TITLE: Zearalenol; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa TCSRS, RIKEN, Okano ACSRS, RIKEN, CSRS, RIKEN
LICENSE: BY-CC
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 0 234.0 0.24 0 234.1 0.25 0 234.2 0.24 0 234.3 0.24 0 234.4 0.26 0 234.5 0.27 0 234.6 0.27 0 234.7 0.28 0 234.8 0.38 0 234.9 0.55 0 235.0 0.65 0 235.1 0.61 0 235.2 0.47 0 235.3 0.33 0 235.4 0.24 0 235.5 0.22 0 235.6 0.23 0 235.7 0.25 0 235.8 0.25 0 235.9 0.24 0 236.0 0.25 0 236.1 0.25 0 236.2 0.25 0 236.3 0.25 0 236.4 0.25 0 236.5 0.27 0 236.6 0.27 0 236.7 0.26 0 236.8 0.27 0 236.9 0.29 0 237.0 0.29 0 237.1 0.26 0 237.2 0.24 0 237.3 0.23 0 237.4 0.24 0 237.5 0.24 0 237.6 0.24 0 237.7 0.24 0 237.8 0.23 0 237.9 0.23 0 238.0 0.26 0 238.1 0.4 0 238.2 0.57 0 238.3 0.62 0 238.4 0.5 0 238.5 0.38 0 238.6 0.55 0 238.7 0.99 0 238.8 1.36 1 238.9 1.36 1 239.0 1.02 1 239.1 0.7 0 239.2 0.65 0 239.3 0.81 0 239.4 0.89 0 239.5 0.71 0 239.6 0.42 0 239.7 0.22 0 239.8 0.19 0 239.9 0.23 0 240.0 0.25 0 240.1 0.26 0 240.2 0.25 0 240.3 0.24 0 240.4 0.23 0 240.5 0.24 0 240.6 0.26 0 240.7 0.32 0 240.8 0.42 0 240.9 0.52 0 241.0 0.54 0 241.1 0.46 0 241.2 0.33 0 241.3 0.25 0 241.4 0.24 0 241.5 0.26 0 241.6 0.26 0 241.7 0.25 0 241.8 0.25 0 241.9 0.25 0 242.0 0.26 0 242.1 0.26 0 242.2 0.24 0 242.3 0.21 0 242.4 0.28 0 242.5 0.54 0 242.6 0.97 0 242.7 1.37 1 242.8 1.57 1 242.9 1.64 1 243.0 1.98 1 243.1 2.75 2 243.2 3.45 3 243.3 3.39 3 243.4 2.46 2 243.5 1.29 1 243.6 0.43 0 243.7 0.15 0 243.8 0.13 0 243.9 0.19 0 244.0 0.23 0 244.1 0.24 0 244.2 0.24 0 244.3 0.23 0 244.4 0.23 0 244.5 0.25 0 244.6 0.27 0 244.7 0.27 0 244.8 0.27 0 244.9 0.27 0 245.0 0.3 0 245.1 0.3 0 245.2 0.28 0 245.3 0.26 0 245.4 0.25 0 245.5 0.26 0 245.6 0.25 0 245.7 0.24 0 245.8 0.25 0 245.9 0.25 0 246.0 0.25 0 246.1 0.23 0 246.2 0.2 0 246.3 0.18 0 246.4 0.26 0 246.5 0.49 0 246.6 0.78 0 246.7 0.96 0 246.8 1.17 1 246.9 1.59 1 247.0 1.99 1 247.1 1.85 1 247.2 1.13 1 247.3 0.4 0 247.4 0.11 0 247.5 0.13 0 247.6 0.22 0 247.7 0.25 0 247.8 0.25 0 247.9 0.24 0 248.0 0.24 0 248.1 0.24 0 248.2 0.23 0 248.3 0.22 0 248.4 0.19 0 248.5 0.16 0 248.6 0.23 0 248.7 0.55 0 248.8 1.05 1 248.9 1.33 1 249.0 1.12 1 249.1 0.63 0 249.2 0.29 0 249.3 0.25 0 249.4 0.3 0 249.5 0.31 0 249.6 0.27 0 249.7 0.25 0 249.8 0.24 0 249.9 0.24 0 250.0 0.24 0 250.1 0.24 0 250.2 0.25 0 250.3 0.25 0 250.4 0.25 0 250.5 0.27 0 250.6 0.31 0 250.7 0.33 0 250.8 0.31 0 250.9 0.28 0 251.0 0.27 0 251.1 0.27 0 251.2 0.27 0 251.3 0.24 0 251.4 0.23 0 251.5 0.29 0 251.6 0.42 0 251.7 0.58 0 251.8 0.62 0 251.9 0.51 0 252.0 0.34 0 252.1 0.24 0 252.2 0.23 0 252.3 0.25 0 252.4 0.25 0 252.5 0.25 0 252.6 0.24 0 252.7 0.25 0 252.8 0.25 0 252.9 0.25 0 253.0 0.25 0 253.1 0.25 0 253.2 0.26 0 253.3 0.25 0 253.4 0.25 0 253.5 0.25 0 253.6 0.25 0 253.7 0.25 0 253.8 0.24 0 253.9 0.24 0 254.0 0.25 0 254.1 0.25 0 254.2 0.25 0 254.3 0.24 0 254.4 0.24 0 254.5 0.25 0 254.6 0.24 0 254.7 0.24 0 254.8 0.25 0 254.9 0.26 0 255.0 0.26 0 255.1 0.25 0 255.2 0.25 0 255.3 0.25 0 255.4 0.25 0 255.5 0.24 0 255.6 0.26 0 255.7 0.27 0 255.8 0.28 0 255.9 0.26 0 256.0 0.24 0 256.1 0.19 0 256.2 0.12 0 256.3 0.08 0 256.4 0.26 0 256.5 0.92 0 256.6 1.8 1 256.7 2.94 2 256.8 4.78 4 256.9 7.73 7 257.0 11.38 11 257.1 14.48 14 257.2 15.98 15 257.3 15.32 15 257.4 12.21 12 257.5 7.27 7 257.6 2.49 2 258.7 1.35 1 258.8 3.14 3 258.9 4.73 4 259.0 5.56 5 259.1 6.03 6 259.2 6.38 6 259.3 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 19 267.0 29.48 29 267.1 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 18 285.7 0.8 0 302.5 3.42 3 302.6 6.22 6 302.7 11.34 11 302.8 18.6 18 302.9 27.83 27 303.0 37.78 37 303.1 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 7 321.0 7.95 7 321.1 8.32 8 321.2 8.83 8 321.3 9.29 9 321.4 8.78 8 321.5 6.58 6 321.6 3.29 3 //

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