MassBank Record: UF416203



 Genistein; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF416203
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4162

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$EXACT_MASS: 270.0528 CH$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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 22.703 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 361.2 MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 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 2.2.1
PK$SPLASH: splash10-0bz0000000-09228775cac3366ba894 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 1 91.0542 -0.79 111.0077 C5H3O3+ 1 111.0077 0.1 119.0488 C8H7O+ 1 119.0491 -2.94 121.0283 C7H5O2+ 1 121.0284 -1.17 131.049 C9H7O+ 1 131.0491 -0.88 133.0282 C8H5O2+ 1 133.0284 -1.88 133.0648 C9H9O+ 1 133.0648 -0.11 145.0282 C9H5O2+ 1 145.0284 -1.39 147.0437 C9H7O2+ 1 147.0441 -2.16 147.0804 C10H11O+ 1 147.0804 -0.25 149.0231 C8H5O3+ 1 149.0233 -1.73 153.0179 C7H5O4+ 1 153.0182 -1.89 157.0646 C11H9O+ 1 157.0648 -1.32 159.0438 C10H7O2+ 1 159.0441 -1.52 165.0181 C8H5O4+ 1 165.0182 -1.08 169.0647 C12H9O+ 1 169.0648 -0.61 173.0594 C11H9O2+ 1 173.0597 -1.62 175.0756 C11H11O2+ 1 175.0754 1.3 177.0175 C9H5O4+ 1 177.0182 -4.27 181.0642 C13H9O+ 1 181.0648 -3.01 183.0438 C12H7O2+ 1 183.0441 -1.65 185.0595 C12H9O2+ 1 185.0597 -1.19 187.0388 C11H7O3+ 1 187.039 -0.94 187.0752 C12H11O2+ 1 187.0754 -0.58 197.0594 C13H9O2+ 1 197.0597 -1.67 201.0545 C12H9O3+ 1 201.0546 -0.54 203.0702 C12H11O3+ 1 203.0703 -0.56 215.0699 C13H11O3+ 1 215.0703 -1.58 225.0544 C14H9O3+ 1 225.0546 -1.12 227.0698 C14H11O3+ 1 227.0703 -1.94 229.0496 C13H9O4+ 1 229.0495 0.41 243.0647 C14H11O4+ 1 243.0652 -1.8 253.0492 C15H9O4+ 1 253.0495 -1.49 271.0597 C15H11O5+ 1 271.0601 -1.62 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 91.0542 6254.2 1 111.0077 14616.2 2 119.0488 9726.8 1 121.0283 22292.8 3 131.049 17611.4 2 133.0282 38050.4 6 133.0648 10726.7 1 145.0282 262755.5 44 147.0437 11929.1 2 147.0804 6375.9 1 149.0231 392073.2 66 153.0179 1449213.2 244 157.0646 9627.7 1 159.0438 272060.6 45 165.0181 63577.9 10 169.0647 28294.7 4 173.0594 25536.6 4 175.0756 7444.9 1 177.0175 6518 1 181.0642 18683.2 3 183.0438 8659.2 1 185.0595 12278.4 2 187.0388 78321 13 187.0752 35592.4 6 197.0594 82574 13 201.0545 19335.2 3 203.0702 13884.7 2 215.0699 1090845.6 184 225.0544 134769.9 22 227.0698 38524 6 229.0496 17475.6 2 243.0647 871748.2 147 253.0492 510703.6 86 271.0597 5910409.5 999 //