ACCESSION: MSBNK-NaToxAq-NA003382
RECORD_TITLE: Kaempferol; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75% (nominal)
AC$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$SPLASH: splash10-0udi-0920000000-291f8ed71c47bf45bef7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.997 C3HO2+ 1 68.9971 -1.34
  79.0543 C6H7+ 1 79.0542 1.28
  107.0491 C7H7O+ 1 107.0491 -0.2
  121.0284 C7H5O2+ 1 121.0284 -0.12
  137.0232 C7H5O3+ 1 137.0233 -0.74
  145.065 C10H9O+ 1 145.0648 1.53
  147.0442 C9H7O2+ 1 147.0441 1.24
  153.0182 C7H5O4+ 1 153.0182 -0.34
  157.0648 C11H9O+ 1 157.0648 0.15
  161.0594 C10H9O2+ 1 161.0597 -1.71
  165.0183 C8H5O4+ 1 165.0182 0.28
  185.0594 C12H9O2+ 1 185.0597 -1.45
  213.0544 C13H9O3+ 1 213.0546 -1.24
  231.065 C13H11O4+ 1 231.0652 -0.75
  241.0496 C14H9O4+ 1 241.0495 0.32
  258.0525 C14H10O5+ 1 258.0523 1
  287.0551 C15H11O6+ 1 287.055 0.46
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  68.997 4005.5 137
  79.0543 1883.8 64
  107.0491 3295.2 112
  121.0284 13684.6 468
  137.0232 2803.4 95
  145.065 1155.8 39
  147.0442 3568.9 122
  153.0182 29173.4 999
  157.0648 4079.1 139
  161.0594 1205.9 41
  165.0183 5433.9 186
  185.0594 2316.5 79
  213.0544 6984.6 239
  231.065 1363.4 46
  241.0496 1450.6 49
  258.0525 2061.2 70
  287.0551 8284.3 283
//