ACCESSION: MSBNK-Univ_Toyama-TY000150
RECORD_TITLE: Myricetin; 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$NAME: Myricetin
CH$NAME: 3,5,7-Trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 3,3',4',5,5',7-Hexahydroxy-flavone
CH$NAME: 3,3',4',5,5',7-Hexahydroxyflavone
CH$NAME: 3,5,7,3',4',5'-Hexahydroxyflavone
CH$NAME: Cannabiscetin
CH$NAME: Myricetol
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₁₅H₁₀O₈
CH$EXACT_MASS: 318.03757
CH$SMILES: Oc(c3)cc(O1)c(c(O)3)C(=O)C(O)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
CH$LINK: CAS 529-44-2
CH$LINK: INCHIKEY IKMDFBPHZNJCSN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8022400

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 12.930783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 317.033600

PK$SPLASH: splash10-014i-0009104000-6dada42248181a0149f3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  287.015600 39829.000000 9
  315.017800 611192.000000 146
  315.324800 26564.000000 6
  316.024900 89804.000000 21
  317.033600 4195238.000000 999
  317.187600 73104.000000 17
  317.341600 84583.000000 20
  317.581300 58545.000000 14
  317.786900 26564.000000 6
  318.026700 702678.000000 167
  319.038600 84370.000000 20
  333.023000 96623.000000 23
  334.023400 28563.000000 7
  380.028600 90193.000000 21
  431.014300 531359.000000 127
  431.652900 21734.000000 5
  432.032400 107281.000000 26
  433.031600 22740.000000 5
  483.051200 39829.000000 9
  497.026900 33892.000000 8
  515.033000 90193.000000 21
  517.019500 22740.000000 5
  633.055700 282585.000000 67
  634.047400 78433.000000 19
  635.064000 1786871.000000 426
  635.500000 36048.000000 9
  635.839200 21734.000000 5
  636.057300 567268.000000 135
  637.075600 102057.000000 24
  638.046200 24045.000000 6
  649.040400 56519.000000 13
  651.049400 106831.000000 25
  687.970300 22740.000000 5
//