MassBank Record: EQ326555



 Genistein; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326555
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (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$CHROMATOGRAPHY: RETENTION_TIME 7.7 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 269.0453 MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455 MS$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: splash10-053r-3910000000-667af9dc5d8d490e2c6f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 61.0084 C5H- 1 61.0084 -0.39 62.0162 C5H2- 1 62.0162 -0.14 63.0241 C5H3- 1 63.024 0.58 63.9954 C4O- 1 63.9955 -0.36 65.0033 C4HO- 1 65.0033 0.49 67.019 C4H3O- 1 67.0189 0.77 68.9983 C3HO2- 1 68.9982 0.97 75.0241 C6H3- 1 75.024 0.88 77.0397 C6H5- 1 77.0397 0.86 79.0189 C5H3O- 1 79.0189 -0.74 83.0139 C4H3O2- 1 83.0139 0.45 89.0033 C6HO- 1 89.0033 0.24 89.0397 C7H5- 1 89.0397 0.18 91.019 C6H3O- 1 91.0189 0.13 92.9982 C5HO2- 1 92.9982 0.29 93.0345 C6H5O- 1 93.0346 -0.41 95.0139 C5H3O2- 1 95.0139 0.07 95.0503 C6H7O- 1 95.0502 0.44 103.0554 C8H7- 1 103.0553 1.03 104.0268 C7H4O- 1 104.0268 0.64 105.0346 C7H5O- 1 105.0346 -0.17 106.0061 C6H2O2- 1 106.006 0.49 107.0139 C6H3O2- 1 107.0139 0.44 108.0216 C6H4O2- 1 108.0217 -1 109.0296 C6H5O2- 1 109.0295 0.43 115.0557 C9H7- 1 115.0553 2.92 117.0346 C8H5O- 1 117.0346 0.53 119.0503 C8H7O- 1 119.0502 0.69 120.0217 C7H4O2- 1 120.0217 0.18 121.0297 C7H5O2- 1 121.0295 1.71 123.0452 C7H7O2- 1 123.0452 0.46 127.0553 C10H7- 1 127.0553 0.05 129.0346 C9H5O- 1 129.0346 0.25 130.0424 C9H6O- 1 130.0424 -0.03 131.0502 C9H7O- 1 131.0502 0.01 132.0217 C8H4O2- 1 132.0217 0.24 133.0296 C8H5O2- 1 133.0295 0.58 134.0374 C8H6O2- 1 134.0373 0.16 135.0088 C7H3O3- 1 135.0088 0.39 135.0452 C8H7O2- 1 135.0452 0.42 141.0346 C10H5O- 1 141.0346 0.3 141.071 C11H9- 1 141.071 0.4 142.0423 C10H6O- 1 142.0424 -1.01 143.0502 C10H7O- 1 143.0502 0.01 145.0294 C9H5O2- 1 145.0295 -0.5 145.0661 C10H9O- 1 145.0659 1.25 147.0447 C9H7O2- 1 147.0452 -2.74 148.0166 C8H4O3- 1 148.0166 0.25 149.0243 C8H5O3- 1 149.0244 -0.86 151.0037 C7H3O4- 1 151.0037 0.32 152.0632 C12H8- 1 152.0631 0.01 153.0192 C7H5O4- 1 153.0193 -0.6 153.0709 C12H9- 1 153.071 -0.48 154.0425 C11H6O- 1 154.0424 0.63 155.0503 C11H7O- 1 155.0502 0.66 156.0218 C10H4O2- 1 156.0217 0.85 156.0581 C11H8O- 1 156.0581 0.04 157.0295 C10H5O2- 1 157.0295 0.04 157.0658 C11H9O- 1 157.0659 -0.44 158.0374 C10H6O2- 1 158.0373 0.27 159.0452 C10H7O2- 1 159.0452 0.3 161.0243 C9H5O3- 1 161.0244 -0.61 167.0502 C12H7O- 1 167.0502 -0.05 168.0581 C12H8O- 1 168.0581 0.04 169.0659 C12H9O- 1 169.0659 0.01 170.0373 C11H6O2- 1 170.0373 -0.34 171.0453 C11H7O2- 1 171.0452 0.8 172.0529 C11H8O2- 1 172.053 -0.28 173.0608 C11H9O2- 1 173.0608 -0.31 176.0117 C9H4O4- 1 176.0115 0.87 179.05 C13H7O- 1 179.0502 -1.5 180.0582 C13H8O- 1 180.0581 0.48 181.0294 C12H5O2- 1 181.0295 -0.29 181.066 C13H9O- 1 181.0659 0.62 182.0372 C12H6O2- 1 182.0373 -0.48 183.0451 C12H7O2- 1 183.0452 -0.18 184.0532 C12H8O2- 1 184.053 1.04 185.0607 C12H9O2- 1 185.0608 -0.5 195.0451 C13H7O2- 1 195.0452 -0.12 196.053 C13H8O2- 1 196.053 0.16 197.0246 C12H5O3- 1 197.0244 1.03 197.0609 C13H9O2- 1 197.0608 0.29 198.0323 C12H6O3- 1 198.0322 0.39 199.0401 C12H7O3- 1 199.0401 0.31 200.0479 C12H8O3- 1 200.0479 -0.11 201.0558 C12H9O3- 1 201.0557 0.21 207.0452 C14H7O2- 1 207.0452 0.32 208.0531 C14H8O2- 1 208.053 0.49 210.0324 C13H6O3- 1 210.0322 0.56 211.0402 C13H7O3- 1 211.0401 0.86 212.0479 C13H8O3- 1 212.0479 0.03 213.0559 C13H9O3- 1 213.0557 0.71 223.0401 C14H7O3- 1 223.0401 0.32 224.0479 C14H8O3- 1 224.0479 0.26 225.0558 C14H9O3- 1 225.0557 0.59 226.0275 C13H6O4- 1 226.0272 1.34 227.0354 C13H7O4- 1 227.035 1.93 239.035 C14H7O4- 1 239.035 -0.14 240.0429 C14H8O4- 1 240.0428 0.59 241.0507 C14H9O4- 1 241.0506 0.16 242.0213 C13H6O5- 1 242.0221 -3.02 267.0301 C15H7O5- 1 267.0299 0.61 268.0375 C15H8O5- 1 268.0377 -0.9 269.0455 C15H9O5- 1 269.0455 -0.03 PK$NUM_PEAK: 104 PK$PEAK: m/z int. rel.int. 61.0084 155893.8 3 62.0162 46527.4 1 63.0241 28866628 662 63.9954 381681.4 8 65.0033 19050580 436 67.019 532778.1 12 68.9983 701454.2 16 75.0241 395728.3 9 77.0397 467759.9 10 79.0189 169231.5 3 83.0139 2170205 49 89.0033 2324758 53 89.0397 1941296.9 44 91.019 11421805 261 92.9982 56757.3 1 93.0345 503322.5 11 95.0139 178536.9 4 95.0503 959241.5 22 103.0554 71070.8 1 104.0268 221277.6 5 105.0346 544780.7 12 106.0061 52952.6 1 107.0139 12754811 292 108.0216 87574.2 2 109.0296 313992.3 7 115.0557 80179 1 117.0346 3193934.5 73 119.0503 568141.9 13 120.0217 79343.8 1 121.0297 145534.6 3 123.0452 5562683.5 127 127.0553 165913.6 3 129.0346 846937.1 19 130.0424 1605215.4 36 131.0502 2602924.8 59 132.0217 11958584 274 133.0296 43555264 999 134.0374 3822768.5 87 135.0088 2039152.1 46 135.0452 14587850 334 141.0346 1210387.5 27 141.071 363917.9 8 142.0423 70510.1 1 143.0502 1851611.1 42 145.0294 465036.5 10 145.0661 347880 7 147.0447 50835.7 1 148.0166 246468.7 5 149.0243 67720.6 1 151.0037 1757528.1 40 152.0632 365095.4 8 153.0192 85940.3 1 153.0709 168736.7 3 154.0425 1562702.2 35 155.0503 4445596.5 101 156.0218 355124.6 8 156.0581 1518159.5 34 157.0295 5945271 136 157.0658 896983.6 20 158.0374 1329997.1 30 159.0452 14046302 322 161.0243 351283 8 167.0502 1643972.2 37 168.0581 829865.2 19 169.0659 2908515.2 66 170.0373 150736.6 3 171.0453 2493852.5 57 172.0529 338188.4 7 173.0608 1633241.6 37 176.0117 400790.3 9 179.05 332080.3 7 180.0582 7713355.5 176 181.0294 180669 4 181.066 2972140.5 68 182.0372 3244112.2 74 183.0451 5754044.5 131 184.0532 345024.5 7 185.0607 658828.6 15 195.0451 2552309.5 58 196.053 2951719.8 67 197.0246 76882.2 1 197.0609 1213943.8 27 198.0323 723478.2 16 199.0401 1640070.5 37 200.0479 257967.8 5 201.0558 2294882.2 52 207.0452 70455.5 1 208.0531 228675.3 5 210.0324 94659.1 2 211.0402 904933.3 20 212.0479 387484.5 8 213.0559 1388783.6 31 223.0401 2817700.8 64 224.0479 3736032 85 225.0558 864730 19 226.0275 92894 2 227.0354 524564 12 239.035 1479430 33 240.0429 1059044.4 24 241.0507 828672.5 19 242.0213 48851.8 1 267.0301 286134.4 6 268.0375 341732.2 7 269.0455 5775919.5 132 //

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