ACCESSION: MSBNK-UFZ-UF416301
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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0a4i-0590000000-6db80dab35ec2d377247
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  81.0335 C5H5O+ 1 81.0335 0.07
  91.0541 C7H7+ 1 91.0542 -1.04
  105.0334 C7H5O+ 1 105.0335 -1.06
  119.0491 C8H7O+ 1 119.0491 -0.76
  121.0283 C7H5O2+ 1 121.0284 -0.86
  128.0617 C10H8+ 1 128.0621 -2.45
  129.0698 C10H9+ 1 129.0699 -0.44
  131.0491 C9H7O+ 1 131.0491 -0.29
  131.0854 C10H11+ 1 131.0855 -0.94
  133.0283 C8H5O2+ 1 133.0284 -0.96
  134.0361 C8H6O2+ 1 134.0362 -0.86
  137.0232 C7H5O3+ 1 137.0233 -0.54
  141.0701 C11H9+ 1 141.0699 1.73
  143.0855 C11H11+ 1 143.0855 -0.5
  145.0283 C9H5O2+ 1 145.0284 -0.65
  149.0232 C8H5O3+ 1 149.0233 -0.91
  152.0618 C12H8+ 1 152.0621 -1.5
  153.0698 C12H9+ 1 153.0699 -0.73
  155.0854 C12H11+ 1 155.0855 -0.91
  157.0647 C11H9O+ 1 157.0648 -0.64
  165.0698 C13H9+ 1 165.0699 -0.66
  169.0646 C12H9O+ 1 169.0648 -1.06
  171.0804 C12H11O+ 1 171.0804 -0.3
  181.0647 C13H9O+ 1 181.0648 -0.65
  182.0724 C13H10O+ 1 182.0726 -1.18
  184.0518 C12H8O2+ 1 184.0519 -0.42
  185.0596 C12H9O2+ 1 185.0597 -0.37
  197.0598 C13H9O2+ 1 197.0597 0.34
  198.0673 C13H10O2+ 1 198.0675 -1.22
  199.0752 C13H11O2+ 1 199.0754 -0.78
  209.0597 C14H9O2+ 1 209.0597 -0.25
  209.0709 C13H9N2O+ 1 209.0709 -0.04
  210.0676 C14H10O2+ 1 210.0675 0.54
  211.0754 C14H11O2+ 1 211.0754 0.01
  212.047 C13H8O3+ 1 212.0468 1.04
  213.055 C13H9O3+ 1 213.0546 1.74
  226.0625 C14H10O3+ 1 226.0624 0.02
  227.0701 C14H11O3+ 1 227.0703 -0.87
  237.0544 C15H9O3+ 1 237.0546 -0.73
  255.0649 C15H11O4+ 1 255.0652 -1.19
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  81.0335 12946.8 1
  91.0541 181247.4 19
  105.0334 23412.7 2
  119.0491 187969.3 19
  121.0283 53763.4 5
  128.0617 34341.4 3
  129.0698 98419.4 10
  131.0491 26760.9 2
  131.0854 28612 3
  133.0283 137698.2 14
  134.0361 26915.1 2
  137.0232 1322154.2 139
  141.0701 19972.4 2
  143.0855 73459.2 7
  145.0283 237709.9 25
  149.0232 122934.7 12
  152.0618 12944.3 1
  153.0698 213235.5 22
  155.0854 14110.6 1
  157.0647 212076.3 22
  165.0698 39038.3 4
  169.0646 31805.4 3
  171.0804 258249 27
  181.0647 570197.4 60
  182.0724 27767.4 2
  184.0518 50607.4 5
  185.0596 53890.4 5
  197.0598 34023.8 3
  198.0673 24685.5 2
  199.0752 3163214.8 333
  209.0597 131800.1 13
  209.0709 96035.2 10
  210.0676 38512.9 4
  211.0754 64292.2 6
  212.047 15066.1 1
  213.055 22628.4 2
  226.0625 34739.8 3
  227.0701 1752348.2 184
  237.0544 640947.5 67
  255.0649 9476434 999
//