ACCESSION: MSBNK-UFZ-UF423904
RECORD_TITLE: Daidzein; 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 4239
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=CC(O)=CC=C2C1=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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.699 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 255.0644
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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-000b-0930000000-dedfeac111924493f8bf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
81.0333 C5H5O+ 1 81.0335 -2.57
89.039 C7H5+ 1 89.0386 4.65
91.0538 C7H7+ 1 91.0542 -4.4
119.049 C8H7O+ 1 119.0491 -1.53
121.0282 C7H5O2+ 1 121.0284 -1.8
128.062 C10H8+ 1 128.0621 -0.78
129.0697 C10H9+ 1 129.0699 -1.62
131.0857 C10H11+ 1 131.0855 1.38
133.0282 C8H5O2+ 1 133.0284 -1.53
137.023 C7H5O3+ 1 137.0233 -1.99
141.0696 C11H9+ 1 141.0699 -1.63
143.0858 C11H11+ 1 143.0855 1.95
145.0281 C9H5O2+ 1 145.0284 -1.92
149.023 C8H5O3+ 1 149.0233 -1.84
153.0696 C12H9+ 1 153.0699 -1.93
155.0854 C12H11+ 1 155.0855 -0.62
157.0646 C11H9O+ 1 157.0648 -1.51
159.0441 C10H7O2+ 1 159.0441 0.02
165.0696 C13H9+ 1 165.0699 -1.67
169.0648 C12H9O+ 1 169.0648 -0.16
171.0802 C12H11O+ 1 171.0804 -1.46
181.0646 C13H9O+ 1 181.0648 -1.33
183.0799 C13H11O+ 1 183.0804 -2.78
184.0511 C12H8O2+ 1 184.0519 -4.49
185.0595 C12H9O2+ 1 185.0597 -1.36
187.0751 C12H11O2+ 1 187.0754 -1.23
193.0647 C14H9O+ 1 193.0648 -0.39
199.075 C13H11O2+ 1 199.0754 -1.85
209.0593 C14H9O2+ 1 209.0597 -1.71
209.0709 C13H9N2O+ 1 209.0709 -0.04
210.0675 C14H10O2+ 1 210.0675 0.03
211.075 C14H11O2+ 1 211.0754 -1.51
213.0542 C13H9O3+ 1 213.0546 -1.99
227.0698 C14H11O3+ 1 227.0703 -2.01
237.0542 C15H9O3+ 1 237.0546 -1.95
255.0657 C15H11O4+ 1 255.0652 1.92
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
81.0333 24040.4 4
89.039 7813.6 1
91.0538 21648.5 4
119.049 70730 14
121.0282 87131 17
128.062 13147.9 2
129.0697 68395.4 13
131.0857 17696.1 3
133.0282 165380.8 32
137.023 3567184.2 709
141.0696 63429.3 12
143.0858 15093 3
145.0281 701342.9 139
149.023 159279.5 31
153.0696 123673.6 24
155.0854 55132.8 10
157.0646 329351.3 65
159.0441 25346.9 5
165.0696 198899.6 39
169.0648 21753.1 4
171.0802 143346.2 28
181.0646 347421.2 69
183.0799 30831 6
184.0511 12193.4 2
185.0595 276693.2 55
187.0751 27531.1 5
193.0647 29933.8 5
199.075 5020434.5 999
209.0593 235407.2 46
209.0709 60296.5 11
210.0675 36969.5 7
211.075 251120.9 49
213.0542 74803.1 14
227.0698 2637566 524
237.0542 1203209 239
255.0657 21503.5 4
//
