ACCESSION: MSBNK-NaToxAq-NA003755
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 100%; 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 2358

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(O)C=C(O)C=C2O1
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
CH$LINK: COMPTOX DTXSID7020768

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$MASS_SPECTROMETRY: COLLISION_ENERGY 100% (nominal)
AC$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 10.422 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 287.055
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$SPLASH: splash10-0v4i-3900000000-6d2cfcd152af685c144e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.55
  68.9971 C3HO2+ 1 68.9971 -0.54
  69.0336 C4H5O+ 1 69.0335 0.99
  77.0386 C6H5+ 1 77.0386 0.12
  79.0543 C6H7+ 1 79.0542 0.62
  93.0336 C6H5O+ 1 93.0335 1.08
  105.0337 C7H5O+ 1 105.0335 1.88
  107.049 C7H7O+ 1 107.0491 -1.21
  115.0545 C9H7+ 1 115.0542 2.17
  119.0492 C8H7O+ 1 119.0491 0.73
  121.0284 C7H5O2+ 1 121.0284 0.18
  128.0622 C10H8+ 1 128.0621 0.9
  147.0437 C9H7O2+ 1 147.0441 -2.16
  153.0183 C7H5O4+ 1 153.0182 0.19
  157.0649 C11H9O+ 1 157.0648 0.95
  213.0542 C13H9O3+ 1 213.0546 -1.94
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  65.0387 1432.2 102
  68.9971 5943.8 426
  69.0336 1175.4 84
  77.0386 1884.4 135
  79.0543 1625.9 116
  93.0336 2098.6 150
  105.0337 1398.2 100
  107.049 2803.5 201
  115.0545 1939.7 139
  119.0492 1248.6 89
  121.0284 8094.6 581
  128.0622 3351.5 240
  147.0437 1480.9 106
  153.0183 13910.9 999
  157.0649 2574.5 184
  213.0542 1020.1 73
//