MassBank Record: EQ326554



 Genistein; LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326554
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 60; 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 60 (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: splash10-0159-1950000000-e2dfe33be49873b2975d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 63.0241 C5H3- 1 63.024 0.58 65.0033 C4HO- 1 65.0033 0.33 67.019 C4H3O- 1 67.0189 0.32 68.9982 C3HO2- 1 68.9982 0.39 75.0241 C6H3- 1 75.024 0.62 83.0139 C4H3O2- 1 83.0139 0.57 89.0033 C6HO- 1 89.0033 0.13 89.0396 C7H5- 1 89.0397 -0.72 91.0189 C6H3O- 1 91.0189 0.02 93.0346 C6H5O- 1 93.0346 0.45 95.0502 C6H7O- 1 95.0502 -0.51 105.0346 C7H5O- 1 105.0346 0.4 107.0139 C6H3O2- 1 107.0139 0.25 109.0294 C6H5O2- 1 109.0295 -0.76 117.0346 C8H5O- 1 117.0346 0.36 119.0504 C8H7O- 1 119.0502 1.19 123.0452 C7H7O2- 1 123.0452 0.46 127.0553 C10H7- 1 127.0553 -0.03 129.0347 C9H5O- 1 129.0346 0.87 130.0423 C9H6O- 1 130.0424 -0.72 131.0502 C9H7O- 1 131.0502 -0.14 132.0217 C8H4O2- 1 132.0217 0.24 133.0296 C8H5O2- 1 133.0295 0.5 134.0373 C8H6O2- 1 134.0373 -0.51 135.0088 C7H3O3- 1 135.0088 0.17 135.0452 C8H7O2- 1 135.0452 0.35 141.0347 C10H5O- 1 141.0346 0.51 141.0708 C11H9- 1 141.071 -1.45 143.0502 C10H7O- 1 143.0502 -0.27 145.0295 C9H5O2- 1 145.0295 -0.02 145.0659 C10H9O- 1 145.0659 0.22 148.0168 C8H4O3- 1 148.0166 1.54 151.0037 C7H3O4- 1 151.0037 -0.08 152.0631 C12H8- 1 152.0631 -0.12 153.0192 C7H5O4- 1 153.0193 -0.73 153.0711 C12H9- 1 153.071 1.15 154.0426 C11H6O- 1 154.0424 1.21 155.0503 C11H7O- 1 155.0502 0.59 156.058 C11H8O- 1 156.0581 -0.34 157.0295 C10H5O2- 1 157.0295 0.04 157.0659 C11H9O- 1 157.0659 -0.25 158.0373 C10H6O2- 1 158.0373 0.08 159.0452 C10H7O2- 1 159.0452 0.3 161.0244 C9H5O3- 1 161.0244 -0.05 167.0503 C12H7O- 1 167.0502 0.19 168.0582 C12H8O- 1 168.0581 0.51 169.0659 C12H9O- 1 169.0659 0.3 171.0452 C11H7O2- 1 171.0452 0.33 172.0529 C11H8O2- 1 172.053 -0.45 173.0607 C11H9O2- 1 173.0608 -0.36 176.0115 C9H4O4- 1 176.0115 0.07 179.0501 C13H7O- 1 179.0502 -0.72 180.0582 C13H8O- 1 180.0581 0.48 181.066 C13H9O- 1 181.0659 0.51 182.0373 C12H6O2- 1 182.0373 -0.21 183.0451 C12H7O2- 1 183.0452 -0.29 185.0609 C12H9O2- 1 185.0608 0.42 195.0451 C13H7O2- 1 195.0452 -0.37 196.053 C13H8O2- 1 196.053 0.26 197.0608 C13H9O2- 1 197.0608 0.03 198.0323 C12H6O3- 1 198.0322 0.49 199.0401 C12H7O3- 1 199.0401 0.11 200.0481 C12H8O3- 1 200.0479 1.19 201.0558 C12H9O3- 1 201.0557 0.21 207.0454 C14H7O2- 1 207.0452 1.1 208.0532 C14H8O2- 1 208.053 0.92 210.0323 C13H6O3- 1 210.0322 0.27 211.0402 C13H7O3- 1 211.0401 0.72 212.0478 C13H8O3- 1 212.0479 -0.44 213.0558 C13H9O3- 1 213.0557 0.2 223.0401 C14H7O3- 1 223.0401 0.1 224.048 C14H8O3- 1 224.0479 0.35 225.0558 C14H9O3- 1 225.0557 0.45 226.0272 C13H6O4- 1 226.0272 0.37 227.0351 C13H7O4- 1 227.035 0.43 239.0352 C14H7O4- 1 239.035 0.83 240.0429 C14H8O4- 1 240.0428 0.26 241.0507 C14H9O4- 1 241.0506 0.28 267.0298 C15H7O5- 1 267.0299 -0.29 268.0377 C15H8O5- 1 268.0377 -0.01 269.0457 C15H9O5- 1 269.0455 0.64 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 63.0241 16267949 221 65.0033 9380044 127 67.019 461035.5 6 68.9982 425425.8 5 75.0241 283371.2 3 83.0139 1692084.9 22 89.0033 2265540.5 30 89.0396 377826.8 5 91.0189 7375900.5 100 93.0346 235268.7 3 95.0502 213362.4 2 105.0346 270089.3 3 107.0139 13115452 178 109.0294 483542.4 6 117.0346 1579236.1 21 119.0504 324704.4 4 123.0452 2310672.8 31 127.0553 88351.9 1 129.0347 324721.7 4 130.0423 452000.1 6 131.0502 1521583.4 20 132.0217 3142546 42 133.0296 39429360 535 134.0373 407340.9 5 135.0088 4320829.5 58 135.0452 8746790 118 141.0347 646716.7 8 141.0708 139178.1 1 143.0502 1051399.5 14 145.0295 341629.3 4 145.0659 389276.8 5 148.0168 317752 4 151.0037 2875921.2 39 152.0631 560619.6 7 153.0192 264625.9 3 153.0711 193149 2 154.0426 491526.8 6 155.0503 4239958 57 156.058 1432227.6 19 157.0295 6155066.5 83 157.0659 2013136.5 27 158.0373 669650.8 9 159.0452 16079624 218 161.0244 1414987.9 19 167.0503 1228916.6 16 168.0582 1064609.2 14 169.0659 5622556.5 76 171.0452 2343318 31 172.0529 187908.3 2 173.0607 2099749.5 28 176.0115 851891.3 11 179.0501 367702.6 4 180.0582 9138565 124 181.066 11854739 161 182.0373 2341020 31 183.0451 11453071 155 185.0609 780853.6 10 195.0451 1720445.6 23 196.053 5496739 74 197.0608 5307848 72 198.0323 471051.5 6 199.0401 4203475 57 200.0481 192631.4 2 201.0558 9645389 131 207.0454 205800.5 2 208.0532 420196.5 5 210.0323 347560 4 211.0402 518937 7 212.0478 350487.1 4 213.0558 4123327.8 56 223.0401 2407897.8 32 224.048 11201256 152 225.0558 6293269.5 85 226.0272 232009.8 3 227.0351 2730162.5 37 239.0352 960355.1 13 240.0429 2619433.5 35 241.0507 2748856.2 37 267.0298 239506 3 268.0377 1330460 18 269.0457 73503480 999 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)