ACCESSION: MSBNK-Univ_Toyama-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$LINK: CAS 3681-99-0
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-VPRICQMDSA-N
CH$LINK: COMPTOX DTXSID30958020

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
//