ACCESSION: MSBNK-NaToxAq-NA003379
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60% (nominal)
AC$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$SPLASH: splash10-000i-0690000000-7cb0ba65c336cbd828f8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.78
  105.0331 C7H5O+ 1 105.0335 -3.48
  107.0491 C7H7O+ 1 107.0491 -0.27
  111.0077 C5H3O3+ 1 111.0077 0.54
  121.0285 C7H5O2+ 1 121.0284 0.77
  133.0284 C8H5O2+ 1 133.0284 0.09
  137.0232 C7H5O3+ 1 137.0233 -0.52
  147.044 C9H7O2+ 1 147.0441 -0.53
  153.0183 C7H5O4+ 1 153.0182 0.16
  157.0647 C11H9O+ 1 157.0648 -0.63
  165.0184 C8H5O4+ 1 165.0182 0.74
  185.0596 C12H9O2+ 1 185.0597 -0.38
  213.0547 C13H9O3+ 1 213.0546 0.48
  231.065 C13H11O4+ 1 231.0652 -0.69
  241.0496 C14H9O4+ 1 241.0495 0.32
  258.0526 C14H10O5+ 1 258.0523 1.24
  259.0606 C14H11O5+ 1 259.0601 2
  287.0551 C15H11O6+ 1 287.055 0.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.9971 1639.1 28
  105.0331 1249.8 21
  107.0491 1692.6 29
  111.0077 1517.4 26
  121.0285 9215.7 160
  133.0284 1073.2 18
  137.0232 2960.4 51
  147.044 2739.3 47
  153.0183 20418.4 355
  157.0647 1632.4 28
  165.0184 9204 160
  185.0596 1679.2 29
  213.0547 5813 101
  231.065 3175.7 55
  241.0496 3469.5 60
  258.0526 3794 66
  259.0606 1996.6 34
  287.0551 57375.8 999
//