ACCESSION: MSBNK-RIKEN-PR020021
RECORD_TITLE: Sakuranetin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 4',5-dihydroxy-7-methoxyflavone
CH$NAME: Naringenin 7-methyl ether
CH$NAME: (2S)-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-chroman-4-one
CH$NAME: Sakuranetin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.08412
CH$SMILES: COc(c3)cc(O1)c(c(O)3)C(=O)CC1c(c2)ccc(O)c2
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
CH$LINK: CAS 2957-21-3
CH$LINK: KEGG C09833
CH$LINK: NIKKAJI J7.652J
CH$LINK: PUBCHEM SID:12021 CID:73571
CH$LINK: INCHIKEY DJOJDHGQRNZXQQ-AWEZNQCLSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 22.73 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 287
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0090002000-78b44922250aaa0aff60
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  287.0736 22360 999
  288.0949 9167 410
  289.0634 1454 65
  289.9538 353.0 16
  366.2719 214.2 10
  626.0919 6361 284
  627.1064 1648 74
  628.0933 403.4 18
  638.1044 418.6 19
  639.1104 216.8 10
//