MassBank Record: BS003658



 Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003658
RECORD_TITLE: Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
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$NAME: Neohesperidin dihydrochalcone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C28H36O15 CH$EXACT_MASS: 612.2054 CH$SMILES: C(C1(C(C(C(C(O1)(OC2(C(C(C(OC2(OC3=C(C(=C(C(=C3[H])O[H])C(=O)C(C(C4=C(C(=C(C(=C4[H])[H])OC([H])([H])[H])O[H])[H])([H])[H])([H])[H])O[H])[H])[H])(C(O[H])([H])[H])[H])(O[H])[H])(O[H])[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 CH$LINK: INCHIKEY ITVGXXMINPYUHD-CUVHLRMHSA-N CH$LINK: CAS 20702-77-6 CH$LINK: COMPTOX DTXSID3025706
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.884-1505.27 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 537 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 611.2084 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0009103000-97bc3acb4370bf9313c9 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 125.0264 60 60 126.0283 19 19 224.4239 12 12 244.0768 22 22 261.0825 12 12 285.0867 14 14 288.0698 36 36 289.0741 15 15 303.0932 999 999 304.0954 148 148 305.0972 14 14 313.1015 17 17 327.0949 58 58 328.0896 21 21 345.1016 42 42 346.1155 20 20 357.1052 17 17 369.1053 17 17 405.1272 23 23 433.1387 25 25 434.1486 21 21 447.1431 15 15 491.1655 60 60 492.1701 24 24 611.2084 369 369 612.2106 96 96 613.2123 17 17 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)