MassBank Record: BS003659



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

ACCESSION: BS003659
RECORD_TITLE: Neohesperidin dihydrochalcone; LC-ESI-QTOF; MS
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 MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8827-1505.27 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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0w29-0119005000-c793e997a188821d0f59 PK$NUM_PEAK: 80 PK$PEAK: m/z int. rel.int. 110.9000 3 3 112.9880 17 17 114.9342 5 5 116.9302 32 32 117.9314 5 5 124.0174 4 4 125.0265 98 98 126.0293 6 6 128.0120 15 15 146.9415 5 5 149.0278 3 3 151.0060 4 4 152.0142 6 6 157.0125 5 5 166.0301 10 10 167.0350 5 5 174.9582 10 10 180.9735 5 5 217.0924 4 4 219.0715 9 9 241.0891 3 3 244.0786 28 28 245.0843 5 5 248.9650 4 4 259.1027 12 12 269.0513 5 5 270.0589 5 5 271.0685 4 4 285.0821 16 16 287.0598 5 5 287.0916 3 3 288.0694 62 62 289.0746 14 14 302.0872 4 4 303.0934 999 999 304.0964 133 133 305.0985 18 18 306.1008 3 3 309.1015 3 3 312.0707 5 5 313.0988 4 4 315.0873 4 4 325.0762 26 26 326.0786 3 3 327.0940 27 27 328.0985 6 6 345.1045 22 22 346.1068 3 3 347.0574 5 5 357.0104 6 6 357.1096 4 4 369.1009 4 4 387.1146 3 3 393.9760 5 5 405.1254 6 6 416.0249 3 3 433.1367 5 5 447.1372 6 6 487.1238 3 3 491.1626 20 20 492.1658 5 5 611.2097 527 527 612.2119 115 115 613.2164 21 21 614.2197 9 9 633.1899 22 22 634.1959 9 9 635.1926 3 3 649.1564 15 15 650.1580 4 4 655.1756 11 11 656.1916 4 4 664.1210 11 11 665.1283 6 6 679.1960 4 4 687.1080 4 4 689.1033 3 3 717.1499 4 4 1223.4435 5 5 1323.2965 3 3 //

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)