ACCESSION: MSBNK-RIKEN_ReSpect-PT112510
RECORD_TITLE: 6,7-Dihydroxycoumarin-6-glucoside, Aesculinum, Esculetin-6-beta-D-glucopyranoside, 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one, Aesculin, Esculin sesquihydrate , Esculoside; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 6,7-Dihydroxycoumarin-6-glucoside
CH$NAME: Aesculinum
CH$NAME: Esculetin-6-beta-D-glucopyranoside
CH$NAME: 7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CH$NAME: Aesculin
CH$NAME: Esculin sesquihydrate
CH$NAME: Esculoside
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Suger phosphate CLASS3 Glucose phosphate
CH$FORMULA: C₁₅H₁₆O₉
CH$EXACT_MASS: 340.284
CH$SMILES: C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
CH$IUPAC: InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2
CH$LINK: CAS 531-75-9
CH$LINK: INCHIKEY XHCADAYNFIFUHF-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 341.08723

PK$SPLASH: splash10-004i-0900000000-f430c535996e7a3911ce
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  77.0405 97.1 36
  85.03 58.8 22
  89.0403 31.23 12
  105.0351 86.65 32
  123.0458 546.8 204
  133.0304 427.6 159
  135.0456 57.89 22
  151.0405 114.7 43
  179.0348 2684.0 999
  180.0395 32.36 12
  341.0872 215.8 80
//