ACCESSION: MSBNK-UFZ-UF416302
RECORD_TITLE: Daidzein; LC-ESI-ITFT; MS2; CE: 80; 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 4163

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0fav-1910000000-1196492a50fef2375672
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0334 C5H5O+ 1 81.0335 -1.53
  89.0385 C7H5+ 1 89.0386 -0.58
  91.0541 C7H7+ 1 91.0542 -1.46
  93.0334 C6H5O+ 1 93.0335 -1.32
  105.0334 C7H5O+ 1 105.0335 -1.28
  118.0411 C8H6O+ 1 118.0413 -1.45
  119.049 C8H7O+ 1 119.0491 -1.21
  121.0283 C7H5O2+ 1 121.0284 -1.23
  121.0395 C6H5N2O+ 1 121.0396 -1.01
  128.0619 C10H8+ 1 128.0621 -1.25
  129.0697 C10H9+ 1 129.0699 -1.03
  131.049 C9H7O+ 1 131.0491 -1.34
  131.0855 C10H11+ 1 131.0855 -0.36
  133.0283 C8H5O2+ 1 133.0284 -0.62
  134.0361 C8H6O2+ 1 134.0362 -0.98
  137.0232 C7H5O3+ 1 137.0233 -1.1
  141.0697 C11H9+ 1 141.0699 -1.09
  143.0854 C11H11+ 1 143.0855 -0.93
  145.0283 C9H5O2+ 1 145.0284 -0.97
  149.0232 C8H5O3+ 1 149.0233 -1.12
  152.0619 C12H8+ 1 152.0621 -1.2
  153.0697 C12H9+ 1 153.0699 -1.43
  155.0603 C10H7N2+ 1 155.0604 -0.58
  155.0855 C12H11+ 1 155.0855 -0.03
  157.0646 C11H9O+ 1 157.0648 -1.22
  159.0443 C10H7O2+ 1 159.0441 1.55
  165.0699 C13H9+ 1 165.0699 -0.1
  169.0647 C12H9O+ 1 169.0648 -0.7
  171.0803 C12H11O+ 1 171.0804 -0.56
  181.0646 C13H9O+ 1 181.0648 -0.99
  182.0724 C13H10O+ 1 182.0726 -0.93
  184.0516 C12H8O2+ 1 184.0519 -1.34
  185.0598 C12H9O2+ 1 185.0597 0.38
  197.0595 C13H9O2+ 1 197.0597 -0.97
  198.0674 C13H10O2+ 1 198.0675 -0.68
  199.0751 C13H11O2+ 1 199.0754 -1.24
  209.0596 C14H9O2+ 1 209.0597 -0.61
  209.0708 C13H9N2O+ 1 209.0709 -0.48
  210.0676 C14H10O2+ 1 210.0675 0.54
  211.0753 C14H11O2+ 1 211.0754 -0.28
  212.0466 C13H8O3+ 1 212.0468 -0.75
  213.0545 C13H9O3+ 1 213.0546 -0.55
  226.0622 C14H10O3+ 1 226.0624 -0.99
  227.07 C14H11O3+ 1 227.0703 -1.14
  237.0544 C15H9O3+ 1 237.0546 -0.92
  255.065 C15H11O4+ 1 255.0652 -0.83
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  81.0334 187393.6 83
  89.0385 48145.7 21
  91.0541 2188517 975
  93.0334 43820.3 19
  105.0334 125953.8 56
  118.0411 69738.5 31
  119.049 620870.2 276
  121.0283 200132.8 89
  121.0395 66333.6 29
  128.0619 659035.9 293
  129.0697 313491.8 139
  131.049 239073.2 106
  131.0855 35801.9 15
  133.0283 117611.9 52
  134.0361 204361.8 91
  137.0232 2192702.8 977
  141.0697 119820 53
  143.0854 227662.6 101
  145.0283 195144.5 86
  149.0232 119597.3 53
  152.0619 883274.8 393
  153.0697 1345861 599
  155.0603 176435.3 78
  155.0855 12941.3 5
  157.0646 325985.1 145
  159.0443 10766 4
  165.0699 50486.7 22
  169.0647 133962.5 59
  171.0803 422132.2 188
  181.0646 2241910 999
  182.0724 187805.8 83
  184.0516 320313.7 142
  185.0598 40889.8 18
  197.0595 341120 152
  198.0674 257734.2 114
  199.0751 1883856.6 839
  209.0596 203131.3 90
  209.0708 123139 54
  210.0676 88813.8 39
  211.0753 27542.1 12
  212.0466 49217.3 21
  213.0545 22513.9 10
  226.0622 103276.4 46
  227.07 664647.5 296
  237.0544 484715.9 215
  255.065 537746.4 239
//