MassBank Record: EQ326506



 Genistein; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326506
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3265

CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.05282 CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H CH$LINK: CAS 446-72-0 CH$LINK: CHEBI 28088 CH$LINK: KEGG C06563 CH$LINK: LIPIDMAPS LMPK12050218 CH$LINK: PUBCHEM CID:5280961 CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4444448 CH$LINK: COMPTOX DTXSID5022308
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 7.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 271.0599 MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00kf-8900000000-197e5590fe8134de533b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.015 C4H2+ 1 50.0151 -1.23 51.0229 C4H3+ 1 51.0229 -0.52 53.0022 C3HO+ 1 53.0022 0.17 53.0386 C4H5+ 1 53.0386 1.2 55.0179 C3H3O+ 1 55.0178 0.16 62.0151 C5H2+ 1 62.0151 -0.67 63.0229 C5H3+ 1 63.0229 -0.74 65.0386 C5H5+ 1 65.0386 0.21 66.0463 C5H6+ 1 66.0464 -1.54 67.0178 C4H3O+ 1 67.0178 0.13 67.9892 C3O2+ 1 67.9893 -0.6 68.9971 C3HO2+ 1 68.9971 -0.08 69.0335 C4H5O+ 1 69.0335 -0.02 71.0127 C3H3O2+ 1 71.0128 -0.93 75.0229 C6H3+ 1 75.0229 -0.09 77.0385 C6H5+ 1 77.0386 -0.73 78.0464 C6H6+ 1 78.0464 -0.02 79.0178 C5H3O+ 1 79.0178 -0.27 79.0542 C6H7+ 1 79.0542 -0.34 81.0335 C5H5O+ 1 81.0335 0.23 83.0128 C4H3O2+ 1 83.0128 0.05 85.0283 C4H5O2+ 1 85.0284 -0.89 89.0386 C7H5+ 1 89.0386 0.15 90.0464 C7H6+ 1 90.0464 0.43 91.0542 C7H7+ 1 91.0542 0.26 92.9971 C5HO2+ 1 92.9971 0.37 93.0335 C6H5O+ 1 93.0335 -0.12 94.0413 C6H6O+ 1 94.0413 0.25 95.0128 C5H3O2+ 1 95.0128 0.15 95.0492 C6H7O+ 1 95.0491 0.41 97.0285 C5H5O2+ 1 97.0284 0.46 101.0385 C8H5+ 1 101.0386 -0.46 102.0465 C8H6+ 1 102.0464 0.77 103.0542 C8H7+ 1 103.0542 0.23 105.0335 C7H5O+ 1 105.0335 0.27 105.0447 C6H5N2+ 1 105.0447 0.15 105.0699 C8H9+ 1 105.0699 0.51 106.0414 C7H6O+ 1 106.0413 0.98 107.0492 C7H7O+ 1 107.0491 0.27 108.0205 C6H4O2+ 1 108.0206 -0.84 109.0284 C6H5O2+ 1 109.0284 -0.24 109.0649 C7H9O+ 1 109.0648 1 111.0077 C5H3O3+ 1 111.0077 0.45 111.0441 C6H7O2+ 1 111.0441 0.31 115.0543 C9H7+ 1 115.0542 0.38 116.0621 C9H8+ 1 116.0621 0.07 117.0335 C8H5O+ 1 117.0335 0.42 117.0699 C9H9+ 1 117.0699 0.2 118.0413 C8H6O+ 1 118.0413 -0.05 119.0492 C8H7O+ 1 119.0491 0.58 119.0856 C9H11+ 1 119.0855 0.61 121.0285 C7H5O2+ 1 121.0284 0.37 121.0397 C6H5N2O+ 1 121.0396 0.67 123.0441 C7H7O2+ 1 123.0441 0.36 124.0155 C6H4O3+ 1 124.0155 0.36 125.0235 C6H5O3+ 1 125.0233 1.28 126.0311 C6H6O3+ 1 126.0311 -0.6 126.0464 C10H6+ 1 126.0464 0.38 127.0542 C10H7+ 1 127.0542 0.03 128.0621 C10H8+ 1 128.0621 0.14 129.0448 C8H5N2+ 1 129.0447 0.82 129.0699 C10H9+ 1 129.0699 -0.13 131.0492 C9H7O+ 1 131.0491 0.52 131.0856 C10H11+ 1 131.0855 0.48 132.057 C9H8O+ 1 132.057 0.18 133.0285 C8H5O2+ 1 133.0284 0.56 133.0648 C9H9O+ 1 133.0648 0.22 134.0362 C8H6O2+ 1 134.0362 -0.16 135.0441 C8H7O2+ 1 135.0441 0.03 137.0234 C7H5O3+ 1 137.0233 0.43 139.0542 C11H7+ 1 139.0542 -0.12 140.062 C11H8+ 1 140.0621 -0.23 141.0699 C11H9+ 1 141.0699 0.09 143.0492 C10H7O+ 1 143.0491 0.41 144.057 C10H8O+ 1 144.057 0.44 145.0285 C9H5O2+ 1 145.0284 0.65 145.0649 C10H9O+ 1 145.0648 0.61 147.0441 C9H7O2+ 1 147.0441 0.3 147.0804 C10H11O+ 1 147.0804 -0.62 149.0234 C8H5O3+ 1 149.0233 0.6 150.0312 C8H6O3+ 1 150.0311 0.43 150.0465 C12H6+ 1 150.0464 0.52 151.0543 C12H7+ 1 151.0542 0.55 152.0621 C12H8+ 1 152.0621 0.38 153.0183 C7H5O4+ 1 153.0182 0.29 155.0492 C11H7O+ 1 155.0491 0.51 155.0602 C10H7N2+ 1 155.0604 -1 157.0649 C11H9O+ 1 157.0648 0.82 158.0364 C10H6O2+ 1 158.0362 1.07 158.0727 C11H10O+ 1 158.0726 0.66 159.0441 C10H7O2+ 1 159.0441 0.15 159.0805 C11H11O+ 1 159.0804 0.18 160.0519 C10H8O2+ 1 160.0519 -0.19 161.0599 C10H9O2+ 1 161.0597 1.08 163.039 C9H7O3+ 1 163.039 0.24 165.0182 C8H5O4+ 1 165.0182 -0.15 168.057 C12H8O+ 1 168.057 0.32 169.0648 C12H9O+ 1 169.0648 0.29 170.0728 C12H10O+ 1 170.0726 1.02 171.0441 C11H7O2+ 1 171.0441 0.49 172.0519 C11H8O2+ 1 172.0519 0.17 173.0599 C11H9O2+ 1 173.0597 0.95 174.0676 C11H10O2+ 1 174.0675 0.22 175.0755 C11H11O2+ 1 175.0754 0.77 178.0263 C9H6O4+ 1 178.0261 1.18 179.0491 C13H7O+ 1 179.0491 -0.17 179.0605 C12H7N2+ 1 179.0604 0.76 181.0649 C13H9O+ 1 181.0648 0.66 183.0288 C8H7O5+ 1 183.0288 -0.22 183.0441 C12H7O2+ 1 183.0441 0.46 184.0521 C12H8O2+ 1 184.0519 1.14 185.0597 C12H9O2+ 1 185.0597 -0.3 186.0675 C12H10O2+ 1 186.0675 0.05 187.0392 C11H7O3+ 1 187.039 1.44 187.0755 C12H11O2+ 1 187.0754 0.88 191.0339 C10H7O4+ 1 191.0339 0.08 196.0518 C13H8O2+ 1 196.0519 -0.21 197.0598 C13H9O2+ 1 197.0597 0.43 198.0676 C13H10O2+ 1 198.0675 0.2 200.0469 C12H8O3+ 1 200.0468 0.42 201.0548 C12H9O3+ 1 201.0546 0.89 203.0336 C11H7O4+ 1 203.0339 -1.36 208.0514 C14H8O2+ 1 208.0519 -2.26 211.0389 C13H7O3+ 1 211.039 -0.52 213.0547 C13H9O3+ 1 213.0546 0.23 214.0623 C13H10O3+ 1 214.0624 -0.54 215.0703 C13H11O3+ 1 215.0703 0.18 216.0415 C12H8O4+ 1 216.0417 -0.88 224.0469 C14H8O3+ 1 224.0468 0.29 225.0548 C14H9O3+ 1 225.0546 0.93 226.0627 C14H10O3+ 1 226.0624 0.95 228.0419 C13H8O4+ 1 228.0417 0.66 241.0496 C14H9O4+ 1 241.0495 0.27 242.0572 C14H10O4+ 1 242.0574 -0.74 243.0651 C14H11O4+ 1 243.0652 -0.15 253.0498 C15H9O4+ 1 253.0495 0.89 PK$NUM_PEAK: 136 PK$PEAK: m/z int. rel.int. 50.015 198424.5 2 51.0229 220159.2 3 53.0022 595537.2 8 53.0386 666898.6 9 55.0179 1751787.5 24 62.0151 90487 1 63.0229 957650.9 13 65.0386 27775332 383 66.0463 80987.9 1 67.0178 7218362.5 99 67.9892 82457.2 1 68.9971 18234810 251 69.0335 4702516 64 71.0127 350014.8 4 75.0229 209765.8 2 77.0385 861054.4 11 78.0464 363033.7 5 79.0178 1035890.1 14 79.0542 1275022.4 17 81.0335 2448396.5 33 83.0128 887886 12 85.0283 311737.7 4 89.0386 3366256.5 46 90.0464 232899.9 3 91.0542 72353064 999 92.9971 179025.9 2 93.0335 189039.8 2 94.0413 369209.4 5 95.0128 1412059.9 19 95.0492 1541193.4 21 97.0285 2546731.5 35 101.0385 198812.6 2 102.0465 170860 2 103.0542 3625836 50 105.0335 1279153.4 17 105.0447 709249.8 9 105.0699 456137.2 6 106.0414 383325.7 5 107.0492 7369278.5 101 108.0205 386469.1 5 109.0284 767678 10 109.0649 169497.6 2 111.0077 794019.5 10 111.0441 604486.1 8 115.0543 16942094 233 116.0621 1029524.9 14 117.0335 304688.8 4 117.0699 1884265 26 118.0413 738807.7 10 119.0492 6480868.5 89 119.0856 427642.4 5 121.0285 7742384.5 106 121.0397 644198.1 8 123.0441 135668.7 1 124.0155 189206.4 2 125.0235 433232.5 5 126.0311 268411.6 3 126.0464 175338.5 2 127.0542 1166529.1 16 128.0621 2574011 35 129.0448 276148.9 3 129.0699 1021834.9 14 131.0492 5023007.5 69 131.0856 790357.7 10 132.057 236585.4 3 133.0285 213055.1 2 133.0648 264405.7 3 134.0362 233250.2 3 135.0441 2097423.2 28 137.0234 1024700.2 14 139.0542 606294.2 8 140.062 341173.7 4 141.0699 15643250 215 143.0492 340014.4 4 144.057 2642642.8 36 145.0285 1941343 26 145.0649 2638079 36 147.0441 1745735.2 24 147.0804 306174.3 4 149.0234 2928345 40 150.0312 1219528.4 16 150.0465 161280.7 2 151.0543 693214.8 9 152.0621 2201768.5 30 153.0183 25550280 352 155.0492 3298263 45 155.0602 2284465.5 31 157.0649 777733 10 158.0364 82434.1 1 158.0727 167503.2 2 159.0441 1226874 16 159.0805 763551.9 10 160.0519 199108 2 161.0599 89262.3 1 163.039 1117155.8 15 165.0182 634638.2 8 168.057 2852006 39 169.0648 7797369.5 107 170.0728 197895.3 2 171.0441 562834.4 7 172.0519 613341.1 8 173.0599 663911.2 9 174.0676 86602.2 1 175.0755 239066.1 3 178.0263 74885.5 1 179.0491 707429.6 9 179.0605 531049.2 7 181.0649 502512.6 6 183.0288 73522.8 1 183.0441 779230.4 10 184.0521 316276.5 4 185.0597 610266.1 8 186.0675 82478.1 1 187.0392 487083 6 187.0755 650012.1 8 191.0339 441318.9 6 196.0518 375763.2 5 197.0598 6313327.5 87 198.0676 254385.3 3 200.0469 1857541.2 25 201.0548 568928.5 7 203.0336 310470.9 4 208.0514 76308.7 1 211.0389 245971.9 3 213.0547 1495684.1 20 214.0623 83763.9 1 215.0703 1728331.8 23 216.0415 174911.3 2 224.0469 180121.3 2 225.0548 339959.1 4 226.0627 348019.7 4 228.0419 324849.7 4 241.0496 313307.7 4 242.0572 475106.1 6 243.0651 496589.6 6 253.0498 666623.8 9 //

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