ACCESSION: MSBNK-Univ_Toyama-TY000054
RECORD_TITLE: Capillarisin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2008.10.10, modified 2011.05.06)
AUTHORS: Ken Tanaka
LICENSE: CC BY-SA

CH$NAME: Capillarisin
CH$NAME: 5,7-Dihydroxy-2-(4-hydroxyphenoxy)-6-methoxychromone
CH$NAME: 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-hydroxyphenoxy)-6-methoxy-
CH$NAME: 2-(p-Hydroxyphenoxy)-6-methoxy-5,7-dihydroxychromone
CH$NAME: Capillarisine
CH$COMPOUND_CLASS: Natural Product; Chromone
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.05830
CH$SMILES: COc(c(O)3)c(O)c(C(=O)1)c(c3)OC(Oc(c2)ccc(O)c2)=C1
CH$IUPAC: InChI=1S/C16H12O7/c1-21-16-11(19)6-12-14(15(16)20)10(18)7-13(23-12)22-9-4-2-8(17)3-5-9/h2-7,17,19-20H,1H3
CH$LINK: CAS 56365-38-9
CH$LINK: NIKKAJI J11.834F
CH$LINK: PUBCHEM CID:5281342
CH$LINK: INCHIKEY NTKNGUAZSFAKEE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30204918

AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS
AC$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$MASS_SPECTROMETRY: SCANNING_RANGE 100-2000
AC$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 997.999 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: ION_TYPE [M-H]-

PK$SPLASH: splash10-014i-0009000000-ff2a5760cf7f8bdae82a
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
315.0486 143235058 999
316.0508 26727887 186
//