ACCESSION: MSBNK-NaToxAq-NA003000
RECORD_TITLE: Kaempferitrin; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2020.02.21
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 2351

CH$NAME: Kaempferitrin
CH$NAME: 5-hydroxy-2-(4-hydroxyphenyl)-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₇H₃₀O₁₄
CH$EXACT_MASS: 578.1636
CH$SMILES: CC1O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)[C@@H](O)[C@H]1O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9?,10?,17-,18-,20-,21?,22?,23-,26-,27-/m0/s1
CH$LINK: LIPIDMAPS LMPK12111865
CH$LINK: PUBCHEM CID:44258935
CH$LINK: INCHIKEY PUPKKEQDLNREIM-YMCFDUETSA-N
CH$LINK: CHEMSPIDER 24844607

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45% (nominal)
AC$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 9.197 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 116.9858
MS$FOCUSED_ION: PRECURSOR_M/Z 579.1708
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$SPLASH: splash10-000i-0090000000-6fd5619bfb135589112b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
287.0545 C15H11O6+ 1 287.055 -1.71
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
287.0545 1651.5 999
//