MassBank Record: EQ326553



 Genistein; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326553
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-014i-0190000000-420b0e9cca5700d25589 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.024 C5H3- 1 63.024 -0.22 65.0033 C4HO- 1 65.0033 -0.43 83.0139 C4H3O2- 1 83.0139 0.09 89.0033 C6HO- 1 89.0033 0.24 91.0189 C6H3O- 1 91.0189 -0.42 107.0139 C6H3O2- 1 107.0139 -0.03 117.0345 C8H5O- 1 117.0346 -0.58 132.0215 C8H4O2- 1 132.0217 -1.2 133.0295 C8H5O2- 1 133.0295 -0.1 135.0088 C7H3O3- 1 135.0088 0.31 135.0451 C8H7O2- 1 135.0452 -0.24 151.0037 C7H3O4- 1 151.0037 -0.01 155.0503 C11H7O- 1 155.0502 0.2 157.0294 C10H5O2- 1 157.0295 -0.46 157.0658 C11H9O- 1 157.0659 -0.69 159.0451 C10H7O2- 1 159.0452 -0.08 161.0245 C9H5O3- 1 161.0244 0.33 169.0659 C12H9O- 1 169.0659 0.19 171.0452 C11H7O2- 1 171.0452 0.22 173.0609 C11H9O2- 1 173.0608 0.39 176.0112 C9H4O4- 1 176.0115 -1.57 180.0581 C13H8O- 1 180.0581 0.43 181.0659 C13H9O- 1 181.0659 0.34 182.0374 C12H6O2- 1 182.0373 0.18 183.0451 C12H7O2- 1 183.0452 -0.34 195.0449 C13H7O2- 1 195.0452 -1.4 196.0529 C13H8O2- 1 196.053 -0.65 197.0608 C13H9O2- 1 197.0608 -0.22 199.04 C12H7O3- 1 199.0401 -0.14 201.0557 C12H9O3- 1 201.0557 0.06 208.0534 C14H8O2- 1 208.053 2.12 213.0557 C13H9O3- 1 213.0557 0.15 223.0398 C14H7O3- 1 223.0401 -1.2 224.0479 C14H8O3- 1 224.0479 0.12 225.0558 C14H9O3- 1 225.0557 0.28 227.0351 C13H7O4- 1 227.035 0.43 240.0426 C14H8O4- 1 240.0428 -1.03 241.0506 C14H9O4- 1 241.0506 -0.05 268.0373 C15H8O5- 1 268.0377 -1.69 269.0455 C15H9O5- 1 269.0455 -0.14 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 63.024 2868977.8 9 65.0033 2039455.1 6 83.0139 609353.3 2 89.0033 617839.2 2 91.0189 1703845.8 5 107.0139 4924818.5 16 117.0345 358429.3 1 132.0215 688384.9 2 133.0295 10929392 36 135.0088 2322718.5 7 135.0451 1807170.5 5 151.0037 1367785.2 4 155.0503 1056425.8 3 157.0294 1860215.5 6 157.0658 956624.6 3 159.0451 5767760 19 161.0245 1107720.8 3 169.0659 3012763.8 9 171.0452 818806.6 2 173.0609 707595.8 2 176.0112 518030.4 1 180.0581 3040399.8 10 181.0659 9524589 31 182.0374 591416.1 1 183.0451 5323072.5 17 195.0449 620058.6 2 196.0529 2460806.8 8 197.0608 4682800.5 15 199.04 2640570.2 8 201.0557 8687889 28 208.0534 319042.5 1 213.0557 2875721.8 9 223.0398 777313.3 2 224.0479 6754598 22 225.0558 8514969 28 227.0351 2854829 9 240.0426 1243990 4 241.0506 3312185 10 268.0373 814868.4 2 269.0455 303120736 999 //

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