ACCESSION: MSBNK-Univ_Toyama-TY000165
RECORD_TITLE: Quercetin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA
CH$NAME: Quercetin
CH$NAME: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
CH$NAME: 3,3',4',5,7-Pentahydroxy-flavone
CH$NAME: 3,4',5,5',7-Pentahydroxy-flavone
CH$NAME: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one
CH$NAME: 3,3',4',5,7-Pentahydroxyflavone
CH$NAME: 3,5,7,3',4'-Pentahydroxyflavone
CH$NAME: 3'-Hydroxykaempferol
CH$NAME: Corvitin
CH$NAME: Cyanidelonon 1522
CH$NAME: Korvitin
CH$NAME: Meletin
CH$NAME: Quercetine
CH$NAME: Quercetol
CH$NAME: Quertin
CH$NAME: Quertine
CH$NAME: Sophoretin
CH$NAME: Xanthaurine
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.04265
CH$SMILES: Oc(c3)c(O)cc(c3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
CH$LINK: CAS
117-39-5
CH$LINK: INCHIKEY
REFJWTPEDVJJIY-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4021218
AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV
AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.697450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 301.027900
PK$SPLASH: splash10-0udi-0019000000-eb14ec62fc2fb2f1da88
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
255.032000 15944.000000 6
271.020500 112046.000000 41
272.033900 29739.000000 11
299.013800 395481.000000 144
300.028300 50474.000000 18
300.911200 20903.000000 8
301.027900 2746575.000000 999
301.194600 49481.000000 18
301.344700 61190.000000 22
301.561600 35645.000000 13
301.812000 10577.000000 4
302.029100 462503.000000 168
302.563700 10484.000000 4
303.048700 86170.000000 31
317.024200 50019.000000 18
415.033500 64671.000000 24
603.086400 145697.000000 53
604.077900 46368.000000 17
//
