MassBank Record: BS001032



 3-O-Neohesperidoside Quercetin (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001032
RECORD_TITLE: 3-O-Neohesperidoside Quercetin (NMR); LC-ESI-QTOF; MS2; CE:38 eV; [M-H]-
DATE: 2017.12.01 (2013.12.09)
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$NAME: 3-O-Neohesperidoside Quercetin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.1534 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C(=C5)O)O)O)O CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(33)20(36)22(38)26(39-8)43-25-21(37)18(34)15(7-28)41-27(25)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 CH$LINK: INCHIKEY FYBMGZSDYDNBFX-GXPPAHCZSA-N CH$LINK: COMPTOX DTXSID70952123
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 38 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000 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 259.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 609.1166 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0092500000-d5f78f2fcce630d194ac PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 107.0190 2 2 109.0349 1 1 133.0291 1 1 151.0110 13 13 152.0136 1 1 153.0258 1 1 159.0517 1 1 161.0307 1 1 163.0123 2 2 165.0289 2 2 175.0156 1 1 175.0480 1 1 179.0058 3 3 185.0760 1 1 187.0504 1 1 190.0334 1 1 191.0052 1 1 199.0483 2 2 201.0270 1 1 201.0668 1 1 211.0514 1 1 214.0380 1 1 215.0463 2 2 216.0495 1 1 225.0268 1 1 226.0376 6 6 227.0454 18 18 228.0476 3 3 229.0275 2 2 229.0614 9 9 230.0319 1 1 231.0408 3 3 239.0462 1 1 241.0244 9 9 241.0632 1 1 242.0331 18 18 243.0410 37 37 244.0450 5 5 245.0217 6 6 245.0558 3 3 246.0242 1 1 253.0215 1 1 253.0618 1 1 254.0337 10 10 255.0428 36 36 256.0456 8 8 257.0572 5 5 259.0391 1 1 267.0406 1 1 270.0307 21 21 271.0253 1 1 271.0377 427 427 272.0411 63 63 273.0486 14 14 274.0489 1 1 281.0240 1 1 282.0302 3 3 283.0367 4 4 284.0456 2 2 285.0528 2 2 286.0576 1 1 287.0341 1 1 294.0346 1 1 295.0385 1 1 296.0439 1 1 297.0199 2 2 297.0531 1 1 297.0794 2 2 298.0251 9 9 298.9898 1 1 299.0341 999 999 300.0386 205 205 301.0492 292 292 302.0523 43 43 303.0531 8 8 311.0364 1 1 312.0444 1 1 313.0510 2 2 314.0558 1 1 315.0781 1 1 325.0726 2 2 341.0462 2 2 342.0512 1 1 343.0644 3 3 373.0714 1 1 389.1040 1 1 401.1074 1 1 402.1113 1 1 417.0981 3 3 417.1086 1 1 418.1008 1 1 444.0885 1 1 445.0992 60 60 446.1072 510 510 447.1137 251 251 447.1806 1 1 448.1154 46 46 449.1178 7 7 450.1189 1 1 459.1152 2 2 461.0932 3 3 462.0985 2 2 463.1106 67 67 464.1152 13 13 465.1006 1 1 465.1157 2 2 487.1102 3 3 488.1139 1 1 489.1271 1 1 607.1548 3 3 609.1760 104 104 610.1639 1 1 610.1797 24 24 611.1844 7 7 612.1844 1 1 //

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