MassBank Record: TY000151

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Myricitrin; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000151
RECORD_TITLE: Myricitrin; 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$NAME: Myricitrin
CH$NAME: 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 3,3',4',5,5',7-Hexahydroxyflavone 3-rhamnoside
CH$NAME: Myricetin 3-O-rhamnoside
CH$NAME: Myricetin 3-O-alpha-L-rhamnopyranoside
CH$NAME: Myricetin 3-O-alpha-L-rhamnoside
CH$NAME: Myricetin 3-O-alpha-L-rhamnpyronoside
CH$NAME: Myricetin 3-O-alpha-rhamnopyranoside
CH$NAME: Myricetin 3-rhamnoside
CH$NAME: Myricetin-3-O-alpha-rhamnoside
CH$NAME: Myricitrine
CH$NAME: Myricitroside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.09548000000000911313691176474094390869140625
CH$SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
CH$LINK: CAS 17912-87-7
CH$LINK: COMPTOX DTXSID40170771
CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N

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 10.572450 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 463.091700

PK$SPLASH: splash10-03di-0000900001-f32d4630aedaf6242f45
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  316.024900 378752.000000 10
  317.033600 346061.000000 9
  426.755400 138156.000000 4
  461.067400 276312.000000 7
  463.091700 37194375.000000 999
  463.277900 690782.000000 19
  463.464000 843610.000000 23
  463.733000 493097.000000 13
  464.084900 8667260.000000 233
  464.478300 228951.000000 6
  465.099800 1754167.000000 47
  466.095100 346061.000000 9
  489.535600 138156.000000 4
  499.064200 519935.000000 14
  526.082900 588983.000000 16
  577.073500 2483053.000000 67
  578.089700 495482.000000 13
  694.336700 138156.000000 4
  927.189000 5772574.000000 155
  928.184200 2795842.000000 75
  929.179800 842909.000000 23
  930.205300 288277.000000 8
  953.621700 174574.000000 5
//