ACCESSION: MSBNK-NaToxAq-NA003753
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90% (nominal)
AC$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$SPLASH: splash10-0uk9-2900000000-d55a371a61c9b6784632
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.43
  67.018 C4H3O+ 1 67.0178 2.62
  68.9971 C3HO2+ 1 68.9971 -0.54
  79.0543 C6H7+ 1 79.0542 0.42
  93.0335 C6H5O+ 1 93.0335 0.26
  105.0334 C7H5O+ 1 105.0335 -1.1
  107.0492 C7H7O+ 1 107.0491 0.64
  115.0539 C9H7+ 1 115.0542 -3.14
  121.0284 C7H5O2+ 1 121.0284 -0.14
  128.062 C10H8+ 1 128.0621 -0.41
  129.0701 C10H9+ 1 129.0699 1.49
  137.0232 C7H5O3+ 1 137.0233 -1.06
  153.0182 C7H5O4+ 1 153.0182 -0.51
  157.065 C11H9O+ 1 157.0648 1.05
  165.0181 C8H5O4+ 1 165.0182 -0.74
  213.0544 C13H9O3+ 1 213.0546 -1.23
  229.0501 C13H9O4+ 1 229.0495 2.34
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0385 1033.1 45
  67.018 2025.1 88
  68.9971 6632.3 290
  79.0543 1723.7 75
  93.0335 1049.7 45
  105.0334 1894 82
  107.0492 3745.7 163
  115.0539 1678.8 73
  121.0284 13123.9 574
  128.062 1510 66
  129.0701 1480.2 64
  137.0232 2530.6 110
  153.0182 22827.6 999
  157.065 4707.8 206
  165.0181 1327.4 58
  213.0544 3278.9 143
  229.0501 1232.1 53
//