ACCESSION: MSBNK-NaToxAq-NA003383
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80% (nominal)
AC$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 10.404 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$SPLASH: splash10-0udi-0910000000-9bdf2033b5b5ceecb819
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 0.43
  79.0544 C6H7+ 1 79.0542 1.86
  105.0336 C7H5O+ 1 105.0335 1.24
  107.0491 C7H7O+ 1 107.0491 -0.56
  111.0079 C5H3O3+ 1 111.0077 1.71
  121.0284 C7H5O2+ 1 121.0284 0.32
  137.0234 C7H5O3+ 1 137.0233 0.82
  147.0436 C9H7O2+ 1 147.0441 -3.43
  153.0182 C7H5O4+ 1 153.0182 -0.04
  157.0648 C11H9O+ 1 157.0648 0.15
  165.0182 C8H5O4+ 1 165.0182 -0.18
  171.0438 C11H7O2+ 1 171.0441 -1.54
  183.0279 C8H7O5+ 1 183.0288 -4.74
  185.0595 C12H9O2+ 1 185.0597 -0.87
  213.0544 C13H9O3+ 1 213.0546 -1.17
  258.0529 C14H10O5+ 1 258.0523 2.42
  287.0541 C15H11O6+ 1 287.055 -3.26
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.9971 4284.3 153
  79.0544 1754.2 62
  105.0336 1290.7 46
  107.0491 2824.3 101
  111.0079 1034.5 37
  121.0284 12792.4 458
  137.0234 3041.5 109
  147.0436 2000.7 71
  153.0182 27843.3 999
  157.0648 4139.7 148
  165.0182 3038.5 109
  171.0438 1113 39
  183.0279 1159.9 41
  185.0595 2065.3 74
  213.0544 4865.6 174
  258.0529 1521.5 54
  287.0541 3152.8 113
//