ACCESSION: MSBNK-NaToxAq-NA003380
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 65%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 65% (nominal)
AC$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$SPLASH: splash10-0f79-0950000000-89d1fbb5a008bd78ec8d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9971 C3HO2+ 1 68.9971 -0.78
  107.0492 C7H7O+ 1 107.0491 0.8
  111.0076 C5H3O3+ 1 111.0077 -0.98
  121.0284 C7H5O2+ 1 121.0284 -0.05
  133.0282 C8H5O2+ 1 133.0284 -1.63
  137.0234 C7H5O3+ 1 137.0233 0.93
  147.044 C9H7O2+ 1 147.0441 -0.53
  153.0182 C7H5O4+ 1 153.0182 -0.14
  157.0646 C11H9O+ 1 157.0648 -1.02
  161.0596 C10H9O2+ 1 161.0597 -0.76
  165.0183 C8H5O4+ 1 165.0182 0.19
  183.0289 C8H7O5+ 1 183.0288 0.59
  185.0596 C12H9O2+ 1 185.0597 -0.62
  213.0548 C13H9O3+ 1 213.0546 0.98
  231.0655 C13H11O4+ 1 231.0652 1.16
  241.0498 C14H9O4+ 1 241.0495 1.27
  258.0522 C14H10O5+ 1 258.0523 -0.18
  287.0551 C15H11O6+ 1 287.055 0.14
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.9971 2958.7 96
  107.0492 3086.7 100
  111.0076 2173.9 70
  121.0284 12861.4 417
  133.0282 2263.6 73
  137.0234 3769.1 122
  147.044 3207.4 104
  153.0182 23891.6 776
  157.0646 1703.8 55
  161.0596 1408.3 45
  165.0183 9843.5 319
  183.0289 1955.8 63
  185.0596 2954.3 95
  213.0548 5646.4 183
  231.0655 3027.8 98
  241.0498 2116.7 68
  258.0522 3527 114
  287.0551 30749.6 999
//