ACCESSION: MSBNK-BAFG-CSL23111011052
RECORD_TITLE: Isorhamnetin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ce9-2910000000-2b7410aca89b38667ec9
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  41.0036 0.7 112
  65.0027 5.3 853
  68.9994 0.5 80
  83.0127 2 322
  91.0184 0.5 80
  95.0135 1 161
  107.0136 1.8 290
  108.0217 6.2 999
  109.0292 0.7 112
  117.0333 1.4 225
  119.0151 0.6 96
  120.0213 1.3 209
  133.0296 0.8 128
  135.0095 2.6 418
  136.0162 0.4 64
  141.0348 0.6 96
  143.0515 0.9 145
  145.0288 1.2 193
  147.0082 0.6 96
  148.0182 2.1 338
  153.0346 0.5 80
  154.0425 0.5 80
  155.0502 0.9 145
  157.0284 0.6 96
  159.0437 0.7 112
  161.0244 0.5 80
  163.0037 4.1 660
  169.029 0.9 145
  171.0448 1.6 257
  173.0251 0.9 145
  174.0344 0.9 145
  182.0368 1.2 193
  183.0449 2.1 338
  185.0242 0.8 128
  187.0405 1.4 225
  189.0236 0.8 128
  197.0207 0.8 128
  198.0315 0.4 64
  198.0411 0.3 48
  199.0417 1.5 241
  201.0206 0.8 128
  211.0425 0.4 64
  215.0367 0.7 112
  226.0301 0.3 48
  227.036 1 161
  242.0204 0.4 64
  243.0307 0.6 96
  243.0416 0.7 112
  255.0276 1 161
  271.0261 0.7 112
//