MassBank Record: BS003515



 Eriodictyol-7-neohesperidoside; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003515
RECORD_TITLE: Eriodictyol-7-neohesperidoside; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.11.23)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: Eriodictyol-7-neohesperidoside CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H32O15 CH$EXACT_MASS: 596.1741 CH$SMILES: C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C4C(=O)C(C(OC4=C3[H])(C5=C(C(=C(C(=C5[H])[H])O[H])O[H])[H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 CH$LINK: INCHIKEY OBKKEZLIABHSGY-DOYQYKRZSA-N CH$LINK: CAS 13241-32-2 CH$LINK: COMPTOX DTXSID70157530
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-1505.22 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 330.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0100090000-6d4c9782c66f6da90b4e PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 593.1524 132 132 594.1567 31 31 595.1683 999 999 596.1719 241 241 597.1745 50 50 598.1734 7 7 639.1578 55 55 640.1605 16 16 661.1382 10 10 663.1553 22 22 1189.3289 39 39 1190.3325 34 34 1190.8395 12 12 1191.3428 88 88 1191.8417 16 16 1192.3474 46 46 1193.3496 14 14 1489.9266 7 7 //

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