MassBank Record: TY000166

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Quercetin; LC-ESI-ITTOF; MS2; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000166
RECORD_TITLE: Quercetin; LC-ESI-ITTOF; MS2; [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: Xanthaurine
CH$NAME: Sophoretin
CH$NAME: Meletin
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$NAME: Quercetine
CH$NAME: Quercetol
CH$NAME: Quertin
CH$NAME: Quertine
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C15H10O7
CH$EXACT_MASS: 302.0426499999999805368133820593357086181640625
CH$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$LINK: COMPTOX DTXSID4021218
CH$LINK: INCHIKEY REFJWTPEDVJJIY-UHFFFAOYSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 14.522017 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 151.001300
MS$FOCUSED_ION: PRECURSOR_M/Z 301.035200

PK$SPLASH: splash10-0ufr-0910000000-0730bca525c17aac75c5
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  107.012900 37724.000000 71
  108.019300 3255.000000 6
  121.033500 17231.000000 32
  125.030500 4938.000000 9
  149.023900 4400.000000 8
  150.930400 19894.000000 37
  151.001300 530041.000000 999
  151.119400 12308.000000 23
  151.213900 11851.000000 22
  151.379400 4159.000000 8
  151.544900 2844.000000 5
  152.006700 27065.000000 51
  159.040900 6511.000000 12
  161.034600 4918.000000 9
  163.016200 3218.000000 6
  178.996400 360226.000000 679
  179.112100 5447.000000 10
  179.240800 8680.000000 16
  179.420900 3726.000000 7
  180.000600 12469.000000 24
  183.043200 3844.000000 7
  185.050800 4400.000000 8
  187.043200 7623.000000 14
  192.004100 8735.000000 16
  193.017400 24856.000000 47
  200.035800 3255.000000 6
  201.056500 5511.000000 10
  203.037100 3400.000000 6
  208.107400 2288.000000 4
  211.042700 17278.000000 33
  212.035000 3255.000000 6
  213.057800 2288.000000 4
  215.040100 6050.000000 11
  227.025700 4938.000000 9
  228.040400 6067.000000 11
  229.042800 46358.000000 87
  230.047400 4383.000000 8
  239.039000 7670.000000 14
  240.035500 8226.000000 16
  245.049000 9765.000000 18
  255.032000 8226.000000 16
  257.046300 17422.000000 33
  271.020500 6559.000000 12
  272.033900 3844.000000 7
  273.033400 35173.000000 66
  283.031600 3844.000000 7
  299.013800 7114.000000 13
//