ACCESSION: MSBNK-BAFG-CSL23111011039
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-066r-3900000000-259819be10a816b4b206
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  41.0033 0.9 172
  65.0034 5.2 999
  79.0182 0.4 76
  83.0127 0.8 153
  89.038 0.3 57
  91.0185 0.7 134
  93.0349 0.6 115
  95.0149 0.6 115
  96.0235 0.3 57
  107.0159 0.9 172
  108.0224 3.5 672
  109.0301 1 192
  115.0553 0.5 96
  117.0352 1.1 211
  119.0157 0.3 57
  120.0242 0.4 76
  129.0357 0.5 96
  133.0305 1 192
  135.0102 1.2 230
  141.0368 0.6 115
  143.0522 0.9 172
  145.0326 0.6 115
  147.0087 0.4 76
  148.0167 0.6 115
  153.0347 0.4 76
  154.0435 0.6 115
  157.0325 0.4 76
  158.0361 0.4 76
  159.0477 0.4 76
  161.0298 0.5 96
  163.0043 1.3 249
  169.0314 0.6 115
  171.0466 0.6 115
  173.0282 0.7 134
  182.0374 0.5 96
  183.0467 0.5 96
  185.0281 0.5 96
  187.0406 0.6 115
  189.0175 0.5 96
  197.0268 0.5 96
  198.0326 0.5 96
  199.0396 0.6 115
  215.0388 0.3 57
//