ACCESSION: MSBNK-Univ_Toyama-TY000221
RECORD_TITLE: Isorhamnetin; 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$NAME: Isorhamnetin
CH$NAME: 3,5,7-Trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-H-1-benzopyran-4-one
CH$NAME: 3,4',5,7-Tetrahydroxy-3'-methoxy-flavone
CH$NAME: 3,4',5,7-Tetrahydroxy-3'-methoxyflavone
CH$NAME: 3'-Methoxyquercetin
CH$NAME: 3'-Methylquercetin
CH$NAME: 3'-O-Methylquercetin
CH$NAME: Isorhamnetol
CH$NAME: Quercetin 3'-methyl ether
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C16H12O7
CH$EXACT_MASS: 316.05830
CH$SMILES: COc(c(O)3)cc(cc3)C(O1)=C(O)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
CH$LINK: CAS
480-19-3
CH$LINK: INCHIKEY
IZQSVPBOUDKVDZ-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID10197379
AC$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$CHROMATOGRAPHY: RETENTION_TIME 17.033333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN
MS$FOCUSED_ION: BASE_PEAK 631.098700
PK$SPLASH: splash10-00lr-0008109000-046d113004d09c1dda4b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
269.623500 200295.000000 8
270.018200 158421.000000 6
285.032900 611399.000000 24
299.006500 200295.000000 8
300.021000 2953312.000000 116
300.370600 200295.000000 8
301.037200 811186.000000 32
313.042400 2706615.000000 106
314.029300 505784.000000 20
315.051900 23433506.000000 917
315.205400 404557.000000 16
315.359000 522246.000000 20
315.597900 365140.000000 14
316.059000 3734980.000000 146
317.050700 714521.000000 28
331.044400 603396.000000 24
332.041700 200295.000000 8
389.282400 158421.000000 6
429.041400 4358400.000000 171
430.037300 608819.000000 24
431.054200 200295.000000 8
631.098700 25524457.000000 999
631.340200 402662.000000 16
631.557500 428688.000000 17
631.895600 283253.000000 11
632.113100 8030114.000000 314
632.886400 200295.000000 8
633.104000 1571512.000000 62
634.119900 200295.000000 8
647.107800 456504.000000 18
648.110400 349854.000000 14
653.110700 254138.000000 10
654.068800 200295.000000 8
667.084700 451942.000000 18
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733.697600 306945.000000 12
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1117.191200 816608.000000 32
1161.005800 254138.000000 10
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1175.918800 458400.000000 18
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1285.040700 211229.000000 8
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1673.928700 200295.000000 8
//
