ACCESSION: MSBNK-BAFG-CSL2311094946
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Isorhamnetin
CH$COMPOUND_CLASS: Pharmaceutical; Metabolite
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.0583
CH$SMILES: COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: CAS 480-19-3
CH$LINK: INCHIKEY IZQSVPBOUDKVDZ-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.418 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 317.0656
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0uxr-2960000000-ade9f48331a3033eccd8
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0416 0.5 97
  69.0009 1.6 313
  77.0423 0.5 97
  91.0559 0.5 97
  92.027 1.2 235
  93.035 0.7 137
  103.0573 0.7 137
  115.0552 1.5 293
  121.0275 0.7 137
  122.0359 0.5 97
  124.0171 0.7 137
  127.0607 1.1 215
  137.0232 0.8 156
  147.0422 0.7 137
  153.0191 5.1 999
  155.0477 0.9 176
  161.0646 0.7 137
  163.0378 0.6 117
  171.041 0.7 137
  175.0386 0.5 97
  177.0513 0.4 78
  187.0429 0.4 78
  189.0548 0.6 117
  203.034 2.8 548
  217.0489 3.2 626
  219.0304 0.8 156
  227.0376 0.4 78
  228.0391 0.6 117
  229.0519 0.7 137
  231.0285 0.4 78
  245.0434 1.8 352
  285.0424 0.5 97
//