ACCESSION: MSBNK-NaToxAq-NA003634
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
DATE: 2020.02.22
AUTHORS: Tobias Schulze, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2020 by Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 2315
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: c1cc(ccc1c2coc3cc(ccc3c2=O)O)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
CH$LINK: COMPTOX
DTXSID9022310
AC$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 85% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.213 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 116.9859
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$DATA_PROCESSING: WHOLE RMassBank 2.14.1
PK$SPLASH: splash10-0f7y-2900000000-ce444bb3d8415664ecdb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.09
68.9971 C3HO2+ 1 68.9971 -0.1
81.0335 C5H5O+ 1 81.0335 -0.42
89.0384 C7H5+ 1 89.0386 -2.05
91.0542 C7H7+ 1 91.0542 0.21
105.0335 C7H5O+ 1 105.0335 0.35
106.0415 C7H6O+ 1 106.0413 1.94
115.0544 C9H7+ 1 115.0542 1.44
119.0492 C8H7O+ 1 119.0491 0.22
121.0284 C7H5O2+ 1 121.0284 0.3
128.0621 C10H8+ 1 128.0621 0.42
129.0699 C10H9+ 1 129.0699 -0.17
131.0491 C9H7O+ 1 131.0491 -0.44
134.0362 C8H6O2+ 1 134.0362 -0.46
137.0233 C7H5O3+ 1 137.0233 0.17
141.0699 C11H9+ 1 141.0699 -0.05
143.0856 C11H11+ 1 143.0855 0.57
145.0287 C9H5O2+ 1 145.0284 1.72
147.0439 C9H7O2+ 1 147.0441 -1.12
151.0541 C12H7+ 1 151.0542 -1.15
152.0621 C12H8+ 1 152.0621 0.36
153.0699 C12H9+ 1 153.0699 0.35
157.0649 C11H9O+ 1 157.0648 0.56
169.0649 C12H9O+ 1 169.0648 0.36
171.0804 C12H11O+ 1 171.0804 -0.36
181.0648 C13H9O+ 1 181.0648 0.2
182.0722 C13H10O+ 1 182.0726 -2.4
184.0519 C12H8O2+ 1 184.0519 0.32
197.0596 C13H9O2+ 1 197.0597 -0.31
198.0672 C13H10O2+ 1 198.0675 -1.85
199.0753 C13H11O2+ 1 199.0754 -0.32
226.0624 C14H10O3+ 1 226.0624 -0.15
227.0701 C14H11O3+ 1 227.0703 -0.69
237.0548 C15H9O3+ 1 237.0546 0.91
255.0651 C15H11O4+ 1 255.0652 -0.18
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
65.0386 3244.5 63
68.9971 1558.8 30
81.0335 3357.6 65
89.0384 1487.4 29
91.0542 50979.3 999
105.0335 2343.1 45
106.0415 2580.6 50
115.0544 2426.5 47
119.0492 12564 246
121.0284 5185.1 101
128.0621 13298.2 260
129.0699 6735.9 131
131.0491 5184.3 101
134.0362 2638.2 51
137.0233 41795.3 819
141.0699 1400.1 27
143.0856 4802.1 94
145.0287 2525.1 49
147.0439 1379.7 27
151.0541 1735 33
152.0621 17695.4 346
153.0699 27093.9 530
157.0649 5116.7 100
169.0649 2168.5 42
171.0804 6477.7 126
181.0648 41697.7 817
182.0722 2849.7 55
184.0519 5791.3 113
197.0596 6182.9 121
198.0672 2913 57
199.0753 26260.5 514
226.0624 1607.9 31
227.0701 9347.4 183
237.0548 6740.3 132
255.0651 4555.4 89
//
