ACCESSION: MSBNK-NaToxAq-NA003381
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70% (nominal)
AC$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$SPLASH: splash10-0udr-0940000000-9065997998482784c9cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -1.45
  105.0334 C7H5O+ 1 105.0335 -0.72
  107.0491 C7H7O+ 1 107.0491 -0.77
  111.0079 C5H3O3+ 1 111.0077 2.05
  121.0284 C7H5O2+ 1 121.0284 0.01
  137.0232 C7H5O3+ 1 137.0233 -0.52
  145.0647 C10H9O+ 1 145.0648 -0.79
  147.0441 C9H7O2+ 1 147.0441 0.61
  153.0182 C7H5O4+ 1 153.0182 0.06
  157.065 C11H9O+ 1 157.0648 1.22
  165.0182 C8H5O4+ 1 165.0182 -0.46
  171.0432 C11H7O2+ 1 171.0441 -4.93
  185.059 C12H9O2+ 1 185.0597 -3.84
  213.0546 C13H9O3+ 1 213.0546 -0.16
  231.0649 C13H11O4+ 1 231.0652 -1.35
  241.0491 C14H9O4+ 1 241.0495 -1.77
  258.0521 C14H10O5+ 1 258.0523 -0.54
  259.0602 C14H11O5+ 1 259.0601 0.47
  287.055 C15H11O6+ 1 287.055 -0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  68.997 3197.8 103
  105.0334 1605.2 52
  107.0491 2438.1 79
  111.0079 2068.4 67
  121.0284 11615.4 377
  137.0232 2847.4 92
  145.0647 1343.7 43
  147.0441 3970.9 128
  153.0182 30751.8 999
  157.065 3695.3 120
  165.0182 6056.7 196
  171.0432 1401.4 45
  185.059 2483.9 80
  213.0546 6823.6 221
  231.0649 2248.5 73
  241.0491 1745.2 56
  258.0521 4153.2 134
  259.0602 1411.5 45
  287.055 17800.7 578
//