MassBank Record: TY000155



 Pectolinarin; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000155
RECORD_TITLE: Pectolinarin; LC-ESI-ITTOF; MS; [(M+CH3COOH)-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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 14.289117 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 681.206700
PK$SPLASH: splash10-001i-0000009000-e1067f1d7fb7e9a4a7f6 PK$NUM_PEAK: 82 PK$PEAK: m/z int. rel.int. 205.407900 16442.000000 4 209.880500 16442.000000 4 233.802900 16442.000000 4 258.768600 16442.000000 4 283.040900 46539.000000 11 285.130300 16442.000000 4 298.043500 86875.000000 20 307.103100 16442.000000 4 313.076400 392824.000000 92 314.063400 78574.000000 18 338.287100 16442.000000 4 346.394700 16442.000000 4 367.120500 56074.000000 13 375.452800 16442.000000 4 375.899800 16442.000000 4 390.344900 16442.000000 4 459.047400 16442.000000 4 470.149400 16442.000000 4 498.120100 16442.000000 4 540.618400 16442.000000 4 542.094000 16442.000000 4 565.932100 16442.000000 4 591.170700 86875.000000 20 592.175800 31490.000000 7 603.854800 16442.000000 4 621.192000 2505457.000000 585 621.407500 47932.000000 11 621.623100 65018.000000 15 622.174300 755332.000000 176 622.677800 31490.000000 7 623.181400 164599.000000 38 651.196500 165449.000000 39 652.202300 47932.000000 11 653.184400 31490.000000 7 654.167100 16442.000000 4 657.169100 125113.000000 29 658.154800 39632.000000 9 659.166000 85481.000000 20 681.206700 4280503.000000 999 681.432500 71122.000000 17 681.658300 73639.000000 17 682.210300 1460589.000000 341 683.038900 36593.000000 9 683.214700 309101.000000 72 684.169500 1165535.000000 272 685.175300 306109.000000 71 686.181900 56074.000000 13 689.029300 16442.000000 4 713.175600 16442.000000 4 735.182000 141555.000000 33 736.146400 16442.000000 4 738.312100 16442.000000 4 780.198100 16442.000000 4 799.698400 16442.000000 4 803.316800 16442.000000 4 935.282600 73000.000000 17 936.252700 57408.000000 13 937.252600 16442.000000 4 938.282600 16442.000000 4 979.012200 16442.000000 4 1021.036900 16442.000000 4 1056.966500 16442.000000 4 1194.378400 16442.000000 4 1243.357800 182873.000000 43 1244.374600 116063.000000 27 1245.357800 31490.000000 7 1273.423700 31490.000000 7 1280.360100 16442.000000 4 1303.397700 47083.000000 11 1304.404000 46539.000000 11 1305.410700 16442.000000 4 1306.348300 16442.000000 4 1308.155000 16442.000000 4 1316.719000 16442.000000 4 1337.267300 16442.000000 4 1433.212900 16442.000000 4 1579.981000 16442.000000 4 1733.904000 16442.000000 4 1836.209500 16442.000000 4 1915.115800 16442.000000 4 1960.804700 16442.000000 4 1998.087400 16442.000000 4 //