ACCESSION: MSBNK-Univ_Toyama-TY000216
RECORD_TITLE: Iristectorin A; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA
CH$NAME: Iristectorin A
CH$NAME: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C23H24O12
CH$EXACT_MASS: 492.12678
CH$SMILES: COc(c4)c(O)cc(c4)C(=C3)C(=O)c(c(O)1)c(O3)cc(OC(O2)C(O)C(O)C(O)C(CO)2)c(OC)1
CH$IUPAC: InChI=1S/C23H24O12/c1-31-12-4-3-9(5-11(12)25)10-8-33-13-6-14(22(32-2)19(28)16(13)17(10)26)34-23-21(30)20(29)18(27)15(7-24)35-23/h3-6,8,15,18,20-21,23-25,27-30H,7H2,1-2H3/t15-,18-,20+,21-,23-/m1/s1
CH$LINK: CAS
37744-61-9
CH$LINK: INCHIKEY
HFODKTZIQVSGJO-ZTATXHNCSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.097450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 491.110300
PK$SPLASH: splash10-0006-0003943034-6a58688dba26fa528f1c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
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//
