ACCESSION: MSBNK-BAFG-CSL2311094948
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0ufr-0490000000-de5685ca246132885fc2
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.0435 0.7 46
  68.9995 0.4 26
  92.0274 2.8 184
  93.0348 1.5 98
  108.0212 0.4 26
  121.0287 1.2 78
  122.0358 0.6 39
  126.0297 0.8 52
  131.0491 0.7 46
  136.0128 0.4 26
  137.0241 0.6 39
  152.01 0.5 32
  153.0179 15.2 999
  155.0493 1 65
  171.0412 0.6 39
  177.0174 0.5 32
  179.0333 1 65
  183.0443 1 65
  187.0376 0.6 39
  189.0545 0.9 59
  192.0425 0.8 52
  199.0372 0.5 32
  200.0474 1.1 72
  201.0541 1.5 98
  203.0331 4.4 289
  217.0503 7.4 486
  218.0545 1.1 72
  219.0272 1.2 78
  228.0405 5.9 387
  229.0498 6.3 414
  231.0278 1.9 124
  232.0394 0.5 32
  245.0438 7.5 492
  246.0512 2.1 138
  256.0395 0.6 39
  257.0447 2.2 144
  259.0251 0.6 39
  273.041 1.7 111
  274.0481 2.6 170
  284.0315 0.6 39
  285.0371 2.5 164
  287.0135 0.6 39
  301.0299 0.6 39
  302.0425 2 131
//