MassBank Record: AU241959



 Genistein; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU241959
RECORD_TITLE: Genistein; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.29
AUTHORS: , Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2419

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$EXACT_MASS: 270.0528234 CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=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 152-95-4 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: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 7.498 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 269.0454 MS$FOCUSED_ION: PRECURSOR_M/Z 269.0455 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-0159-0980000000-90380f8fb0b9b7691f2b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 132.0213 C8H4O2- 1 132.0217 -2.78 133.0294 C8H5O2- 1 133.0295 -0.79 134.0352 C8H6O2- 1 134.0373 -15.79 135.007 C7H3O3- 1 135.0088 -12.8 135.0454 C8H7O2- 1 135.0452 2.15 151.0031 C7H3O4- 1 151.0037 -4.11 154.0433 C11H6O- 1 154.0424 5.87 155.049 C11H7O- 1 155.0502 -8.23 156.0578 C11H8O- 1 156.0581 -1.47 157.0292 C10H5O2- 1 157.0295 -1.8 157.065 C11H9O- 1 157.0659 -5.34 158.036 C10H6O2- 1 158.0373 -8.18 159.0437 C10H7O2- 1 159.0452 -9.04 160.0479 C9[13]CH7O2- 1 160.048 -0.13 169.0646 C12H9O- 1 169.0659 -7.82 171.0437 C11H7O2- 1 171.0452 -8.71 173.0612 C11H9O2- 1 173.0608 2.18 180.057 C13H8O- 1 180.0581 -5.68 181.0662 C13H9O- 1 181.0659 1.55 182.0718 C12[13]CH9O- 1 182.0687 16.8 183.0441 C12H7O2- 1 183.0452 -5.68 184.0497 C12H8O2- 1 184.053 -17.76 195.0473 C13H7O2- 1 195.0452 11.15 196.0518 C13H8O2- 1 196.053 -6.13 197.0612 C13H9O2- 1 197.0608 2.01 199.0382 C12H7O3- 1 199.0401 -9.17 201.0538 C12H9O3- 1 201.0557 -9.59 211.0379 C13H7O3- 1 211.0401 -10.1 213.0552 C13H9O3- 1 213.0557 -2.55 223.0395 C14H7O3- 1 223.0401 -2.69 224.0463 C14H8O3- 1 224.0479 -6.89 225.0541 C14H9O3- 1 225.0557 -7.12 227.0331 C13H7O4- 1 227.035 -8.36 240.0413 C14H8O4- 1 240.0428 -6.11 241.0489 C14H9O4- 1 241.0506 -7.02 268.0393 C15H8O5- 1 268.0377 5.73 269.0446 C15H9O5- 1 269.0455 -3.69 270.0487 C14[13]CH9O5- 1 270.0484 1.36 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 132.0213 1564 104 133.0294 4904 326 134.0352 780 51 135.007 628 41 135.0454 1564 104 151.0031 344 22 154.0433 300 19 155.049 912 60 156.0578 500 33 157.0292 1196 79 157.065 352 23 158.036 440 29 159.0437 3284 218 160.0479 336 22 169.0646 1044 69 171.0437 628 41 173.0612 492 32 180.057 1028 68 181.0662 1484 98 182.0718 332 22 183.0441 1680 111 184.0497 424 28 195.0473 308 20 196.0518 1016 67 197.0612 800 53 199.0382 756 50 201.0538 1588 105 211.0379 312 20 213.0552 532 35 223.0395 524 34 224.0463 1420 94 225.0541 1356 90 227.0331 712 47 240.0413 512 34 241.0489 572 38 268.0393 332 22 269.0446 14992 999 270.0487 2424 161 //

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