ACCESSION: MSBNK-BAFG-CSL23111011037
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-014i-9800000000-eb5161e4744a99298d7e
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  41.0032 1.4 317
  65.0027 4.4 999
  68.9981 0.3 68
  79.0169 0.3 68
  83.0135 0.6 136
  89.0017 0.2 45
  89.0391 0.3 68
  91.0184 0.6 136
  93.0331 0.4 90
  95.0126 0.6 136
  107.0133 0.5 113
  108.0209 1.6 363
  109.0293 0.5 113
  117.0337 0.8 181
  119.0138 0.3 68
  129.0332 0.3 68
  132.0234 0.2 45
  133.0298 0.5 113
  135.0066 0.6 136
  141.0342 0.5 113
  143.0516 0.5 113
  145.0284 0.7 158
  147.0065 0.3 68
  154.0431 0.2 45
  163.0065 0.5 113
  169.0304 0.6 136
  171.0452 0.3 68
//