ACCESSION: MSBNK-NaToxAq-NA003756
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105% (nominal)
AC$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$SPLASH: splash10-1090-3900000000-ed96db0ac5547c34f99e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0383 C5H5+ 1 65.0386 -3.78
  68.997 C3HO2+ 1 68.9971 -1.09
  77.0387 C6H5+ 1 77.0386 1.9
  79.0543 C6H7+ 1 79.0542 0.52
  105.0334 C7H5O+ 1 105.0335 -1.32
  107.0491 C7H7O+ 1 107.0491 -0.35
  115.0544 C9H7+ 1 115.0542 1.37
  121.0284 C7H5O2+ 1 121.0284 -0.33
  128.062 C10H8+ 1 128.0621 -0.65
  153.0181 C7H5O4+ 1 153.0182 -0.61
  157.0648 C11H9O+ 1 157.0648 0.07
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  65.0383 1585.7 176
  68.997 5484.8 609
  77.0387 1331.7 148
  79.0543 1690.5 187
  105.0334 1685.8 187
  107.0491 3111.8 346
  115.0544 1682.3 187
  121.0284 8066.8 897
  128.062 3950.5 439
  153.0181 8983.8 999
  157.0648 1606 178
//