MassBank Record: CB000300

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Zearalenol; LC-ESI-QQQ; MS; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

ACCESSION: CB000300
RECORD_TITLE: Zearalenol; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, 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$INSTRUMENT: ABSciex API3200 LC/MS system AC$INSTRUMENT_TYPE: LC-ESI-QQQ AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00e9-0397001000-7b8a81a058d8d7a1b0f6 PK$NUM_PEAK: 483 PK$PEAK: m/z int. rel.int. 108.7000 90149.2969 40 108.8000 99864.2578 44 109.0000 55718.2695 24 109.3000 99292.7891 44 109.4000 51003.6367 22 120.5000 72148.0078 31 120.6000 180870.0625 81 120.7000 171155.0938 77 120.8000 180727.2031 81 120.9000 168726.3438 76 121.0000 568469.1875 258 121.1000 258875.6406 117 121.2000 96578.3203 43 121.3000 54718.1914 24 122.5000 79291.3672 35 122.6000 80005.7031 35 122.7000 99149.9219 44 122.8000 152439.4531 68 122.9000 162297.3125 73 123.0000 112579.4766 50 123.1000 93006.6406 41 123.2000 142867.3438 64 123.3000 100435.7266 44 123.4000 100721.4609 45 124.2000 48432.0313 21 134.4000 59147.0859 26 134.5000 145010.3594 65 134.6000 193156.6406 87 134.7000 154153.8750 69 134.8000 209729.2813 94 134.9000 241874.3906 109 135.0000 104436.0547 46 135.1000 176441.2031 79 135.2000 200300.0313 90 135.3000 145867.5469 65 135.4000 124723.2031 56 135.5000 74862.4922 33 136.2000 49717.8320 21 136.5000 56718.3359 24 146.8000 57004.0703 25 147.1000 66719.0391 29 148.7000 109579.2500 49 148.8000 49717.8164 21 148.9000 90577.8594 40 149.0000 95863.9844 42 149.3000 60861.5352 26 149.5000 61861.5625 27 151.1000 54718.1914 24 153.1000 48289.1602 21 160.4000 59718.5547 26 160.5000 87149.0781 38 160.6000 79291.3672 35 160.7000 198299.8750 89 160.8000 148296.2969 66 160.9000 143295.9688 64 161.0000 94149.5781 42 161.1000 93435.2500 41 161.2000 134152.4219 60 161.3000 134723.8906 60 161.4000 80577.1719 35 162.4000 52718.0469 23 162.6000 62290.1602 27 162.7000 95292.5078 42 162.8000 270590.7188 122 162.9000 108864.9297 48 163.0000 110007.8672 49 163.1000 61718.6914 27 163.2000 66861.9219 29 164.4000 53146.6484 23 164.5000 178155.5625 80 164.6000 100721.4609 45 164.7000 185441.8125 83 164.8000 155868.2813 70 164.9000 177869.8438 80 165.0000 176869.7813 79 165.1000 115008.2188 51 165.2000 123580.2656 55 165.3000 93292.3750 41 165.4000 67433.3906 29 165.5000 61718.6953 27 166.4000 57146.9375 25 166.5000 92006.5625 41 166.6000 79434.2422 35 166.7000 59147.0859 26 166.8000 69004.9297 30 167.0000 95435.3984 42 167.1000 48146.2969 21 167.2000 66147.5781 29 167.4000 52860.9180 23 172.5000 48146.2930 21 172.8000 81720.1172 36 173.0000 69862.1250 30 173.2000 62575.8906 27 173.4000 58575.6094 25 174.4000 170869.3438 77 174.5000 135723.9844 61 174.6000 198157.0313 89 174.7000 232445.2031 105 174.8000 189013.5000 85 174.9000 330595.0000 150 175.0000 247017.6406 111 175.1000 182584.4688 82 175.2000 151153.6563 68 175.3000 170297.8750 76 175.4000 115293.9609 51 176.1000 59432.8203 26 176.4000 197585.5625 89 176.5000 296449.7188 134 176.6000 376312.6250 171 176.7000 287591.9375 130 176.8000 285877.5313 129 176.9000 250589.3438 113 177.0000 210014.9844 95 177.1000 236874.0625 107 177.2000 161154.3594 72 177.3000 97006.9141 43 177.4000 111007.9453 49 177.9000 60718.6211 26 178.4000 73576.6797 32 180.9000 59861.4219 26 186.5000 88292.0234 39 186.6000 74005.2813 32 186.7000 53718.1172 23 186.8000 74433.8906 33 187.1000 129580.6875 58 187.2000 81005.7734 36 187.3000 54289.5859 23 187.4000 60575.7539 26 188.4000 95006.7969 42 188.5000 290163.6250 131 188.6000 280448.5938 127 188.7000 371883.7500 169 188.8000 359025.6563 163 188.9000 336023.9688 152 189.0000 392599.4688 178 189.1000 317308.3750 144 189.2000 325308.9688 147 189.3000 246731.9063 111 189.4000 189442.1250 85 189.5000 92149.4375 41 189.7000 58289.8789 25 189.9000 99864.2578 44 190.1000 56861.2031 25 190.4000 80434.3047 35 190.5000 108150.5781 48 190.6000 115151.0781 51 190.7000 91292.2344 40 190.8000 114865.3516 51 190.9000 70147.8594 31 191.0000 111150.8125 49 191.1000 98292.7266 43 191.2000 57861.2734 25 192.4000 60718.6211 26 192.5000 67147.6563 29 192.6000 67147.6563 29 192.8000 67433.3906 29 192.9000 74148.1484 32 193.0000 60147.1563 26 193.1000 74719.6172 33 194.5000 81862.9922 36 196.5000 91863.7031 41 196.6000 107579.1094 48 196.7000 89006.3594 39 196.8000 54003.8516 23 196.9000 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211.2000 54432.4570 23 211.3000 89149.2188 39 212.5000 53860.9844 23 212.7000 74433.8906 33 214.4000 98149.8516 43 214.5000 141438.6875 63 214.6000 156868.3438 70 214.7000 255018.2188 115 214.8000 233159.5469 105 214.9000 261018.6563 118 215.0000 279877.0938 126 215.1000 231587.9844 104 215.2000 246589.0313 111 215.3000 135438.2344 60 215.4000 225730.4063 102 215.5000 102150.1250 45 215.6000 68147.7266 30 215.9000 68147.7266 30 216.0000 68576.3281 30 216.4000 150010.7031 67 216.5000 155439.6719 70 216.6000 123151.6641 55 216.7000 156439.7344 70 216.8000 269876.3750 122 216.9000 234159.5469 106 217.0000 263304.4688 119 217.1000 249732.1094 113 217.2000 206014.7188 93 217.3000 151867.9844 68 217.4000 157868.4063 71 217.5000 65576.1094 28 217.6000 53003.7813 23 217.8000 67576.2578 29 217.9000 54432.4570 23 218.5000 82434.4531 36 218.6000 67147.6563 29 219.0000 66861.9141 29 220.7000 58147.0039 25 220.8000 67147.6797 29 224.5000 69576.3984 30 224.7000 50860.7773 22 224.8000 64147.4414 28 224.9000 62004.4258 27 225.1000 53860.9844 23 226.9000 56718.3359 24 227.0000 70862.1953 31 227.1000 55003.9336 24 227.3000 170726.4844 77 227.4000 80862.9219 35 228.4000 66290.4375 29 228.5000 183727.4063 83 228.6000 205586.0938 93 228.7000 219587.0938 99 228.8000 136724.0313 61 228.9000 203585.9531 92 229.0000 176298.2969 79 229.1000 360454.2813 163 229.2000 191585.1250 86 229.3000 219587.0938 99 229.4000 206729.0313 93 229.5000 80862.9063 35 229.6000 75291.0859 33 229.7000 48146.2969 21 229.9000 68433.4531 30 230.1000 83291.6563 37 230.2000 68862.0625 30 230.4000 75148.2188 33 230.7000 61861.5625 27 230.8000 61147.2266 26 230.9000 89292.0938 39 231.0000 278162.6875 126 231.1000 187299.0938 84 232.4000 89006.3594 39 232.5000 80720.0391 35 232.6000 114151.0156 51 232.7000 100007.1328 44 232.8000 114151.0156 51 232.9000 155439.6719 70 233.0000 135438.2344 60 233.1000 205157.4844 92 233.2000 157868.4219 71 233.3000 121437.2422 54 233.4000 116008.2891 52 233.9000 54861.0586 24 234.2000 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123865.9922 55 258.9000 172155.1563 77 259.0000 150582.1719 67 259.1000 262875.9063 119 259.2000 144867.4844 65 259.3000 144153.1719 64 259.4000 95578.2656 42 259.5000 89149.2188 39 259.6000 68004.8516 30 260.4000 48289.1641 21 266.4000 158439.9063 71 266.5000 316308.3125 143 266.6000 533895.1250 243 266.7000 532323.6250 242 266.8000 650760.7500 296 266.9000 638331.3125 290 267.0000 646617.6250 294 267.1000 726194.6250 331 267.2000 686906.1875 313 267.3000 511322.2500 232 267.4000 548182.0625 249 267.5000 285448.9688 129 267.6000 221158.6406 100 267.7000 159725.7031 72 267.8000 158725.6250 71 267.9000 145867.5625 65 268.0000 117579.8359 52 268.1000 187299.0938 84 268.2000 152296.5781 68 268.3000 117579.8359 52 268.4000 131009.3672 58 268.5000 60575.7539 26 274.9000 54289.5859 23 276.5000 54575.3242 23 276.8000 61290.0938 27 276.9000 68862.0625 30 277.0000 103864.5547 46 277.4000 83434.5234 37 278.6000 52575.1836 23 278.7000 123008.7813 55 284.4000 699621.3125 318 284.5000 1155368.2500 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