ACCESSION: MSBNK-NaToxAq-NA003754
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 95%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 95% (nominal)
AC$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$SPLASH: splash10-0uk9-2900000000-72dc094e78251eae8bb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0176 C4H3O+ 1 67.0178 -4.1
  68.997 C3HO2+ 1 68.9971 -1.42
  69.0335 C4H5O+ 1 69.0335 0
  79.0543 C6H7+ 1 79.0542 1.39
  93.0334 C6H5O+ 1 93.0335 -1.46
  105.0339 C7H5O+ 1 105.0335 4.35
  107.0493 C7H7O+ 1 107.0491 1.14
  115.0542 C9H7+ 1 115.0542 -0.49
  119.0493 C8H7O+ 1 119.0491 1.18
  121.0283 C7H5O2+ 1 121.0284 -0.58
  128.0618 C10H8+ 1 128.0621 -2.32
  129.0694 C10H9+ 1 129.0699 -4.07
  153.0182 C7H5O4+ 1 153.0182 -0.11
  157.0648 C11H9O+ 1 157.0648 0.17
  213.054 C13H9O3+ 1 213.0546 -3.02
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  67.0176 976.8 48
  68.997 5999.9 299
  69.0335 1074.1 53
  79.0543 1569.8 78
  93.0334 1938.4 96
  105.0339 1642.1 82
  107.0493 2900.7 144
  115.0542 2261.1 113
  119.0493 1406.2 70
  121.0283 10285.5 514
  128.0618 2618.4 130
  129.0694 1392.8 69
  153.0182 19989.3 999
  157.0648 3800.7 189
  213.054 1984.6 99
//