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MassBank Record: TY000237

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

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

ACCESSION: TY000237
RECORD_TITLE: Kaempferitrin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Kaempferitrin
CH$NAME: 3-Rha-7-Rha Kaempferol
CH$NAME: Kaempferol-3-O-rhamnoside-7-O-rhamnoside
CH$NAME: 3,4',5,7-Tetrahydroxyflavone 3,7-dirhamnoside
CH$NAME: 3,7-Bis[(6-deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Lespedin
CH$NAME: Lespenephryl
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.16356
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20+,21+,22+,23+,26-,27-/m0/s1
CH$LINK: CAS 482-38-2
CH$LINK: CHEMSPIDER 4588900
CH$LINK: COMPTOX DTXSID90197458
CH$LINK: INCHIKEY PUPKKEQDLNREIM-QNSQPKOQSA-N
CH$LINK: KNAPSACK C00005189
CH$LINK: PUBCHEM CID:5486199

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 11.164117 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 577.165900

PK$SPLASH: splash10-004i-0100091010-fc6d9405fdaf1e2173c2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  430.097000 558208.000000 10
  431.094100 1251443.000000 23
  432.112300 361919.000000 7
  576.865800 204374.000000 4
  577.165900 54586771.000000 999
  577.373700 719317.000000 13
  577.581500 1148990.000000 21
  577.881800 719105.000000 13
  578.159000 15221977.000000 279
  578.575000 396567.000000 7
  579.176100 3811939.000000 70
  580.171000 513985.000000 9
  581.166700 302040.000000 6
  613.123100 763629.000000 14
  614.146700 567340.000000 10
  637.172600 633355.000000 12
  640.159700 3195199.000000 58
  641.156900 1028929.000000 19
  691.149800 5534884.000000 101
  692.135500 1467360.000000 27
  693.147100 258774.000000 5
  866.249200 3955920.000000 72
  866.758300 4322060.000000 79
  867.239400 2202938.000000 40
  867.748800 719317.000000 13
  868.258400 372576.000000 7
  1155.315500 4855231.000000 89
  1155.838200 3408013.000000 62
  1156.328300 3819121.000000 70
  1156.851200 893087.000000 16
  1157.308800 973269.000000 18
  1444.403300 578954.000000 11
  1444.878100 664704.000000 12
  1445.426100 838687.000000 15
  1445.864500 385981.000000 7
//

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