MassBank Record: PR020027



 Acaciin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR020027
RECORD_TITLE: Acaciin; LC-ESI-QTOF; MS
DATE: 2016.01.19 (2006.12.27, 2011.05.06)
AUTHORS: Tohge TPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Acacetin-7-O-rutinoside CH$NAME: acacetin-7-O-rutinoside CH$NAME: Linarin CH$NAME: 5-hydroxy-2-(4-methoxyphenyl)-7-[(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$NAME: Acaciin CH$COMPOUND_CLASS: N/A CH$FORMULA: C28H32O14 CH$EXACT_MASS: 592.17921 CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC(=C2)c(c1)ccc(OC)c1 CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1 CH$LINK: CAS 480-36-4 CH$LINK: NIKKAJI J6.164F CH$LINK: PUBCHEM CID:5317025 CH$LINK: INCHIKEY YFVGIJBUXMQFOF-PJOVQGMDSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V AC$MASS_SPECTROMETRY: DATAFORMAT Centroid AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200) AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min. AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 21.39 min AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V AC$CHROMATOGRAPHY: SOLVENT CH3CN(0.1%TFA)/ H2O(0.1%TFA)
MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 593 MS$FOCUSED_ION: ION_TYPE [M+H]+ MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10 MS$DATA_PROCESSING: WHOLE MassLynx 4.1
PK$SPLASH: splash10-0006-0000090000-aaf16ee90e959c81bbcd PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 593.2045 6.242e3 999 594.2176 1.275e3 204 595.2122 3.148e2 50 596.1982 1.564e2 25 597.1823 7.122e1 11 //