ACCESSION: MSBNK-LCSB-LU089852
RECORD_TITLE: Kaempferol; LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 898
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4291
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4290
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Kaempferol
CH$NAME: 3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀O₆
CH$EXACT_MASS: 286.0477
CH$SMILES: OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O1)C=C(O)C=C2O
CH$IUPAC: InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
CH$LINK: CAS 520-18-3
CH$LINK: CHEBI 28499
CH$LINK: KEGG C05903
CH$LINK: LIPIDMAPS LMPK12110003
CH$LINK: PUBCHEM CID:5280863
CH$LINK: INCHIKEY IYRMWMYZSQPJKC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4444395

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.306 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 285.0405
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8832757.194336
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 2.99.2

PK$SPLASH: splash10-000i-0090000000-51951704abbb12123ad2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  107.0139 C6H3O2- 1 107.0139 0.35
  145.0488 C6H9O4- 1 145.0506 -12.32
  151.0037 C7H3O4- 1 151.0037 0.29
  169.014 C7H5O5- 1 169.0142 -1.23
  169.0661 C12H9O- 1 169.0659 1.17
  177.0212 C9H5O4- 1 177.0193 10.62
  185.0608 C12H9O2- 1 185.0608 0.22
  187.0401 C11H7O3- 1 187.0401 0.38
  213.0557 C13H9O3- 1 213.0557 -0.29
  214.0268 C12H6O4- 1 214.0272 -1.59
  229.0505 C13H9O4- 1 229.0506 -0.79
  239.0345 C14H7O4- 1 239.035 -1.86
  241.0512 C14H9O4- 1 241.0506 2.28
  243.0306 C13H7O5- 1 243.0299 2.81
  257.0459 C14H9O5- 1 257.0455 1.38
  284.0311 C15H8O6- 1 284.0326 -5.26
  285.0405 C15H9O6- 1 285.0405 0.28
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  107.0139 7110 2
  145.0488 56923 21
  151.0037 29895.7 11
  169.014 4375 1
  169.0661 8428.3 3
  177.0212 131093.7 50
  185.0608 7345.1 2
  187.0401 4753.5 1
  213.0557 8391.2 3
  214.0268 3895.9 1
  229.0505 11221.1 4
  239.0345 3869 1
  241.0512 5064.9 1
  243.0306 4988.7 1
  257.0459 19201.3 7
  284.0311 3162.9 1
  285.0405 2597578.2 999
//