MassBank Record: EQ326559



 Genistein; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ326559
RECORD_TITLE: Genistein; LC-ESI-QFT; MS2; CE: 180; 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 180 (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-9100000000-8d38036ee57ded4ff3fb PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.024 C4H3- 1 51.024 -0.46 61.0084 C5H- 1 61.0084 0.43 62.0162 C5H2- 1 62.0162 0.67 63.0241 C5H3- 1 63.024 0.58 63.9955 C4O- 1 63.9955 0.89 65.0033 C4HO- 1 65.0033 0.8 67.0191 C4H3O- 1 67.0189 1.82 68.9983 C3HO2- 1 68.9982 1.41 73.0084 C6H- 1 73.0084 0.91 77.0034 C5HO- 1 77.0033 1.97 77.0397 C6H5- 1 77.0397 0.73 79.9905 C4O2- 1 79.9904 1.53 83.0139 C4H3O2- 1 83.0139 0.33 88.0318 C7H4- 1 88.0318 -0.21 89.0034 C6HO- 1 89.0033 0.92 89.0398 C7H5- 1 89.0397 1.75 91.019 C6H3O- 1 91.0189 0.79 92.0269 C6H4O- 1 92.0268 1.59 93.0347 C6H5O- 1 93.0346 0.88 95.0503 C6H7O- 1 95.0502 0.65 103.0191 C7H3O- 1 103.0189 1.18 104.0269 C7H4O- 1 104.0268 1.6 112.0319 C9H4- 1 112.0318 0.37 116.0268 C8H4O- 1 116.0268 0.4 117.0346 C8H5O- 1 117.0346 0.44 123.0454 C7H7O2- 1 123.0452 2.33 128.0269 C9H4O- 1 128.0268 0.83 130.0427 C9H6O- 1 130.0424 1.82 132.0217 C8H4O2- 1 132.0217 0.09 134.0377 C8H6O2- 1 134.0373 2.7 140.0268 C10H4O- 1 140.0268 0.48 141.0346 C10H5O- 1 141.0346 -0.13 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 51.024 39577.2 3 61.0084 306304.5 26 62.0162 233900.8 19 63.0241 2132407 182 63.9955 1469598.4 125 65.0033 11693490 999 67.0191 44206.8 3 68.9983 61802 5 73.0084 197882.1 16 77.0034 59130.2 5 77.0397 116729.2 9 79.9905 48230.9 4 83.0139 31403.2 2 88.0318 395295.8 33 89.0034 60743.5 5 89.0398 107392.8 9 91.019 169551.2 14 92.0269 53987.5 4 93.0347 116168.2 9 95.0503 227184.4 19 103.0191 50001.9 4 104.0269 124658 10 112.0319 210949.8 18 116.0268 605252 51 117.0346 274821.8 23 123.0454 124819.6 10 128.0269 133686.7 11 130.0427 46073.3 3 132.0217 843428.1 72 134.0377 113808.4 9 140.0268 109994.2 9 141.0346 38941.9 3 //

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