MassBank Record: TY000117



 Puerarin; LC-ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000117
RECORD_TITLE: Puerarin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.07.01, modified 2011.05.06)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Puerarin CH$NAME: 8-beta-D-Glucopyranosyl-7-hydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one CH$NAME: Kakonein CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C21H20O9 CH$EXACT_MASS: 416.11073 CH$SMILES: OC[C@H]([C@@H](O)4)O[C@H]([C@H](O)[C@@H](O)4)c(c(O)3)c(O2)c(cc3)C(=O)C(=C2)c(c1)ccc(O)c1 CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1 CH$LINK: CAS 3681-99-0
AC$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$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 kV AC$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 8.570350 min
MS$FOCUSED_ION: BASE_PEAK 267.069200 MS$FOCUSED_ION: PRECURSOR_M/Z 415.101800
PK$SPLASH: splash10-014j-0090000000-855096dd52732f7b802e PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 208.058100 48257.000000 10 209.057300 16849.000000 4 222.063800 65820.000000 14 223.067400 65720.000000 14 224.044400 71178.000000 15 238.065200 36417.000000 8 253.046200 53218.000000 11 266.049400 28823.000000 6 266.912200 34655.000000 7 267.069200 4773549.000000 999 267.210500 69892.000000 15 267.351900 130433.000000 27 267.571900 60156.000000 13 267.776300 18452.000000 4 268.075200 750049.000000 157 269.067300 19876.000000 4 277.054200 203989.000000 43 293.049500 24484.000000 5 295.059800 2824049.000000 591 295.224900 48342.000000 10 295.357000 62300.000000 13 295.588300 40668.000000 9 296.067600 202324.000000 42 307.064000 71473.000000 15 319.050100 18296.000000 4 325.068500 23037.000000 5 //