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MassBank Record: TY000132

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

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

ACCESSION: TY000132
RECORD_TITLE: Embinin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.07.16, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Embinin
CH$NAME: 6-[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C29H34O14
CH$EXACT_MASS: 606.19486
CH$SMILES: c(OC)(c(C(O5)C(C(C(C5CO)O)O)OC([H])(C(O)4)OC(C)C(O)C(O)4)1)cc(O2)c(C(=O)C=C2c(c3)ccc(OC)c3)c(O)1
CH$IUPAC: InChI=1S/C29H34O14/c1-11-21(32)24(35)26(37)29(40-11)43-28-25(36)22(33)18(10-30)42-27(28)20-16(39-3)9-17-19(23(20)34)14(31)8-15(41-17)12-4-6-13(38-2)7-5-12/h4-9,11,18,21-22,24-30,32-37H,10H2,1-3H3/t11-,18+,21-,22+,24+,25-,26+,27-,28+,29-/m0/s1
CH$LINK: CAS 52589-13-6
CH$LINK: INCHIKEY OXTGLFRGBDFBHI-ZXWKGARDSA-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 12.630783 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 605.177900

PK$SPLASH: splash10-0a4i-0000009000-5dd1708b31e439949f4a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  441.128000 33036.000000 3
  591.170700 58635.000000 6
  605.177900 10620359.000000 999
  605.414300 169314.000000 16
  605.627100 221636.000000 21
  605.934600 154685.000000 15
  606.194800 3322958.000000 313
  606.620800 82997.000000 8
  607.188900 836107.000000 79
  608.183800 151892.000000 14
  633.176600 52472.000000 5
  641.156900 52472.000000 5
  665.199700 515751.000000 49
  666.191500 124082.000000 12
  667.208800 71534.000000 7
  668.177200 103165.000000 10
  719.193400 202608.000000 19
  720.198800 77247.000000 7
  1211.375800 354449.000000 33
  1212.379400 228695.000000 22
  1213.349900 67010.000000 6
//

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