MassBank Record: TY000154



 Pectolinarin; LC-ESI-ITTOF; MS; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000154
RECORD_TITLE: Pectolinarin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Pectolinarin CH$NAME: 7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: Pectolinaroside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C29H34O15 CH$EXACT_MASS: 622.18977 CH$SMILES: c(c3)(c1c(c(c3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC)O)OC(c(c2)ccc(OC)c2)=CC1=O CH$IUPAC: InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1 CH$LINK: CAS 28978-02-1
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.260000 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 623.193800
PK$SPLASH: splash10-00di-0001009000-d47f444ddfb2b3ab9268 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 300.060100 487779.000000 42 301.059700 72360.000000 6 314.069300 57380.000000 5 315.092000 1284938.000000 111 316.082100 130303.000000 11 477.142300 1622879.000000 140 478.150400 113491.000000 10 593.169800 244103.000000 21 623.193800 11608209.000000 999 623.433700 143745.000000 12 623.649700 166595.000000 14 623.961700 166809.000000 14 624.201700 3723789.000000 320 625.210500 988681.000000 85 626.003700 54841.000000 5 626.196100 274063.000000 24 645.166500 72360.000000 6 1578.447000 77184.000000 7 //