MassBank Record: MSBNK-RIKEN-PR040100
ACCESSION: MSBNK-RIKEN-PR040100
RECORD_TITLE: Isorhamnetin-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:30 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$NAME: Isorhamnetin-3-O-rutinoside
CH$NAME: Narcissin
CH$NAME: Isor_3_Glc_6pp_Rha
CH$NAME: 5,7-dihydroxy-2-(4-hydroxy-3-methoxy-phenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxymethyl]oxan-2-yl]oxy-chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C28H32O16
CH$EXACT_MASS: 624.16903
CH$SMILES: O(CC(O2)C(O)C(O)C(C(OC(C5=O)=C(Oc(c45)cc(O)cc4O)c(c3)cc(c(O)c3)OC)2)O)C(O1)C(O)C(C(C1C)O)O
CH$IUPAC: InChI=1S/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
CH$LINK: CAS
604-80-8 56384-79-3 31228-20-3
CH$LINK: PUBCHEM
CID:5481663
CH$LINK: INCHIKEY
UIDGLYUNOUKLBM-GEBJFKNCSA-N
CH$LINK: COMPTOX
DTXSID00209157
AC$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 30 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 623.2
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-014i-0009000000-c8bb1df6ed921312f08d
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
299.0362 721.8 57
300.0311 956.1 76
312.1127 277.6 22
313.0495 424 33
314.0540 4902 390
315.0596 12540 999
315.9794 1944 154
316.8874 663.2 52
317.8197 345.5 27
623.1681 1470 117
624.1907 267.5 21
//