ACCESSION: MSBNK-Univ_Toyama-TY000214
RECORD_TITLE: Iridin; 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$NAME: Iridin
CH$NAME: 7-(beta-D-Glucopyranosyloxy)-5-hydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxy-4H-1-benzopyran-4-one
CH$NAME: Irigenin 7-glucoside
CH$NAME: Irigenin 7-beta-D-glucopyranoside
CH$NAME: Irigenin-7-O-beta-D-glucopyranoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₄H₂₆O₁₃
CH$EXACT_MASS: 522.13734
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c2)c(OC)c(O)c(C(=O)3)c(OC=C(c(c4)cc(OC)c(OC)c(O)4)3)2
CH$IUPAC: InChI=1S/C24H26O13/c1-32-13-5-9(4-11(26)22(13)33-2)10-8-35-12-6-14(23(34-3)19(29)16(12)17(10)27)36-24-21(31)20(30)18(28)15(7-25)37-24/h4-6,8,15,18,20-21,24-26,28-31H,7H2,1-3H3/t15-,18-,20+,21-,24-/m1/s1
CH$LINK: CAS 491-74-7
CH$LINK: INCHIKEY LNQCUTNLHUQZLR-OZJWLQQPSA-N
CH$LINK: COMPTOX DTXSID80197689

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 12.776667 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 521.135500

PK$SPLASH: splash10-00ec-3001091100-462a063c5da815e689a8
PK$NUM_PEAK: 103
PK$PEAK: m/z int. rel.int.
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//