ACCESSION: MSBNK-BAFG-CSL23111011050
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; 60 V
DATE: 2023.11.10
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$FOCUSED_ION: PRECURSOR_M/Z 315.051
MS$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$SPLASH: splash10-0bu1-1930000000-a2da9911ebd570ef189e
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  41.0033 0.8 87
  65.003 6.4 702
  83.013 4.3 472
  91.0184 1 109
  94.0052 1 109
  95.0132 0.8 87
  96.0197 0.5 54
  107.0142 3.4 373
  108.0219 9.1 999
  109.0297 0.6 65
  117.0354 0.8 87
  119.0133 0.6 65
  120.022 2.4 263
  132.0219 0.5 54
  133.029 0.7 76
  135.01 2.6 285
  136.0155 1.5 164
  141.0355 0.5 54
  143.0496 0.8 87
  145.0304 1.1 120
  147.0079 0.7 76
  148.0171 6 658
  151.0044 2.5 274
  152.0158 0.6 65
  153.037 0.6 65
  154.0444 0.5 54
  155.052 1.3 142
  157.0313 0.8 87
  158.0381 0.7 76
  159.0466 0.8 87
  161.0249 0.7 76
  163.0045 7.9 867
  164.0119 1.7 186
  171.0445 3.1 340
  173.0256 0.9 98
  174.0345 0.8 87
  175.0409 0.9 98
  182.037 1 109
  183.0453 3.7 406
  185.0253 0.6 65
  187.0416 2.2 241
  189.0186 1.1 120
  197.0255 0.5 54
  198.0325 0.5 54
  199.0411 4 439
  201.0195 1.1 120
  211.0401 1.6 175
  215.036 2.4 263
  227.0341 3.1 340
  229.0126 0.7 76
  242.0231 0.5 54
  243.029 3.6 395
  255.0298 5 548
  271.0252 4.9 537
  283.0246 0.6 65
  299.018 0.7 76
//