MassBank Record: MSBNK-RIKEN-PR040093
ACCESSION: MSBNK-RIKEN-PR040093
RECORD_TITLE: Isorhamnetin-3-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2008.01.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
CH$NAME: Isorhamnetin-3-O-glucoside
CH$NAME: Isor_3_Glc
CH$NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C22H22O12
CH$EXACT_MASS: 478.11113
CH$SMILES: COc(c(O)4)cc(cc4)C(O1)=C(OC(O3)C(O)C(O)C(O)C(CO)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
CH$LINK: CAS
5041-82-7
CH$LINK: PUBCHEM
CID:5318645
CH$LINK: INCHIKEY
CQLRUIIRRZYHHS-LFXZADKFSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 477.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-004i-0093700000-07a33cc7ef033795e7ff
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
151.0033 544.6 21
199.0398 1354 53
201.0188 582 23
215.0345 1187 47
227.0347 967.9 38
242.0216 3210 127
243.0291 7522 298
244.0330 740.3 29
257.0451 2104 83
270.0168 2483 98
271.0239 7779 308
272.0275 846.1 33
285.0401 4199 166
286.0473 1546 61
299.0192 1594 63
300.0262 915.2 36
314.0425 10470 415
315.0489 2465 97
477.1033 25160 999
478.1077 3530 140
//