MassBank Record: NA000033



 Daidzein; LC-ESI-ITFT; MS2; CE: 170%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000033
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 170%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
PUBLICATION: 
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

CH$NAME: Daidzein CH$NAME: 7-hydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H10O4 CH$EXACT_MASS: 254.0579 CH$SMILES: OC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H CH$LINK: CAS 486-66-8 CH$LINK: CHEBI 28197 CH$LINK: KEGG C10208 CH$LINK: LIPIDMAPS LMPK12050038 CH$LINK: PUBCHEM CID:5281708 CH$LINK: INCHIKEY ZQSIJRDFPHDXIC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4445025
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 HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 170 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 9.260 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 221.0748 MS$FOCUSED_ION: PRECURSOR_M/Z 255.0652 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 2.9.1
PK$SPLASH: splash10-014i-9600000000-e4357e252d82d1d05332 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0228 C4H3+ 1 51.0229 -1.56 53.0386 C4H5+ 1 53.0386 0.05 63.023 C5H3+ 1 63.0229 1.35 65.0387 C5H5+ 1 65.0386 1.57 68.9973 C3HO2+ 1 68.9971 2.87 75.0231 C6H3+ 1 75.0229 2.78 77.0389 C6H5+ 1 77.0386 3.9 78.0468 C6H6+ 1 78.0464 4.67 81.0338 C5H5O+ 1 81.0335 3.49 91.0547 C7H7+ 1 91.0542 4.92 95.0495 C6H7O+ 1 95.0491 3.9 103.0547 C8H7+ 1 103.0542 4.82 105.0338 C7H5O+ 1 105.0335 2.73 115.0548 C9H7+ 1 115.0542 4.82 126.0468 C10H6+ 1 126.0464 3.51 127.0547 C10H7+ 1 127.0542 3.71 128.0625 C10H8+ 1 128.0621 3.82 131.0492 C9H7O+ 1 131.0491 0.75 141.0705 C11H9+ 1 141.0699 4.17 150.0466 C12H6+ 1 150.0464 1.14 151.0548 C12H7+ 1 151.0542 3.65 152.0625 C12H8+ 1 152.0621 3.12 155.0609 C10H7N2+ 1 155.0604 3.67 168.057 C12H8O+ 1 168.057 -0.01 169.0076 C14H+ 1 169.0073 1.97 179.0607 C12H7N2+ 1 179.0604 1.72 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 51.0228 3442.1 60 53.0386 5252.1 92 63.023 4844.9 85 65.0387 56433.7 999 68.9973 5924.5 104 75.0231 4348 76 77.0389 6784.3 120 78.0468 4855 85 81.0338 10347.6 183 91.0547 16574.8 293 95.0495 1512.3 26 103.0547 1239.9 21 105.0338 2033.7 36 115.0548 12861.6 227 126.0468 5348.8 94 127.0547 2196.2 38 128.0625 8819 156 131.0492 1606.4 28 141.0705 3448.7 61 150.0466 2988.7 52 151.0548 5567.3 98 152.0625 26051.8 461 155.0609 5741.3 101 168.057 1325.1 23 169.0076 1205.7 21 179.0607 3012.7 53 //