MassBank Record: UF416204



 Genistein; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF416204
RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 55; 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
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: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$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$SPLASH: splash10-0uxr-0790000000-752271144b920ef9dcdf PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 89.0386 C7H5+ 1 89.0386 0.37 91.0539 C7H7+ 1 91.0542 -3.22 109.0282 C6H5O2+ 1 109.0284 -2.31 111.0075 C5H3O3+ 1 111.0077 -1.83 115.0541 C9H7+ 1 115.0542 -1.1 119.049 C8H7O+ 1 119.0491 -1.47 121.0283 C7H5O2+ 1 121.0284 -0.98 131.049 C9H7O+ 1 131.0491 -0.99 133.0283 C8H5O2+ 1 133.0284 -0.5 133.0647 C9H9O+ 1 133.0648 -0.45 141.0701 C11H9+ 1 141.0699 1.29 145.0283 C9H5O2+ 1 145.0284 -1.07 147.0438 C9H7O2+ 1 147.0441 -1.64 147.0805 C10H11O+ 1 147.0804 0.37 149.0231 C8H5O3+ 1 149.0233 -1.22 153.018 C7H5O4+ 1 153.0182 -1.59 157.0648 C11H9O+ 1 157.0648 -0.15 159.0438 C10H7O2+ 1 159.0441 -1.42 165.0181 C8H5O4+ 1 165.0182 -1.08 169.0646 C12H9O+ 1 169.0648 -0.97 173.0595 C11H9O2+ 1 173.0597 -1.09 175.0748 C11H11O2+ 1 175.0754 -3.23 177.0184 C9H5O4+ 1 177.0182 1.16 181.0645 C13H9O+ 1 181.0648 -1.41 183.0437 C12H7O2+ 1 183.0441 -1.74 185.0597 C12H9O2+ 1 185.0597 -0.2 187.0388 C11H7O3+ 1 187.039 -0.86 187.0751 C12H11O2+ 1 187.0754 -1.15 197.0595 C13H9O2+ 1 197.0597 -0.9 200.046 C12H8O3+ 1 200.0468 -4.11 201.0545 C12H9O3+ 1 201.0546 -0.54 203.0701 C12H11O3+ 1 203.0703 -0.71 215.07 C13H11O3+ 1 215.0703 -1.15 225.0543 C14H9O3+ 1 225.0546 -1.32 226.0617 C14H10O3+ 1 226.0624 -3.29 227.07 C14H11O3+ 1 227.0703 -1.27 229.0494 C13H9O4+ 1 229.0495 -0.53 243.0649 C14H11O4+ 1 243.0652 -1.29 253.0492 C15H9O4+ 1 253.0495 -1.49 271.0598 C15H11O5+ 1 271.0601 -1.28 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 89.0386 9092.9 4 91.0539 8645.3 4 109.0282 5692.5 2 111.0075 14896.1 7 115.0541 7137.7 3 119.049 20124.1 10 121.0283 32623.8 16 131.049 19255.1 9 133.0283 45749.1 23 133.0647 19093.1 9 141.0701 5429.9 2 145.0283 374710.7 192 147.0438 14352.6 7 147.0805 7170.5 3 149.0231 555561.2 284 153.018 1948900.5 999 157.0648 11385.2 5 159.0438 385872.9 197 165.0181 96810.5 49 169.0646 48942.1 25 173.0595 38378.5 19 175.0748 6644.5 3 177.0184 9270.1 4 181.0645 28508.8 14 183.0437 10848.5 5 185.0597 16518.1 8 187.0388 112087.1 57 187.0751 53465.1 27 197.0595 112171.5 57 200.046 4567.1 2 201.0545 34104.9 17 203.0701 23702.8 12 215.07 1518578.8 778 225.0543 193118.4 98 226.0617 4279.8 2 227.07 50260.4 25 229.0494 26477.8 13 243.0649 1230938 630 253.0492 697293.4 357 271.0598 896644.7 459 //