ACCESSION: MSBNK-BAFG-CSL2311094951
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0udi-0294000000-f6253e25905b0c4dff4f
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  92.0269 1.5 69
  93.0349 0.9 41
  121.0275 1.1 50
  126.0293 0.9 41
  151.0379 0.9 41
  153.0172 13.1 605
  165.0136 1.3 60
  171.0393 0.5 23
  173.0614 0.5 23
  173.0789 0.4 18
  177.0522 0.6 27
  179.0417 0.4 18
  183.0475 0.4 18
  192.0383 0.4 18
  200.044 0.7 32
  201.0525 1.3 60
  203.0346 1.1 50
  204.0383 0.7 32
  217.049 2.5 115
  218.0551 1.4 64
  219.0231 0.5 23
  228.0401 3.4 157
  229.0491 8.5 393
  231.0307 1.4 64
  232.0312 0.4 18
  245.0441 4.6 212
  246.0492 5.6 259
  256.0347 0.9 41
  257.0422 4.1 189
  259.0232 0.4 18
  260.0302 1.1 50
  273.0379 4.4 203
  273.0697 0.5 23
  274.0456 10.2 471
  284.0283 1.4 64
  285.0381 7.3 337
  287.0232 0.8 37
  301.0314 0.5 23
  301.0499 0.4 18
  302.0413 21.6 999
  317.0659 9.2 425
//