MassBank Record: BS001028



 3-O-Neohesperidoside Kaempferol (NMR); LC-ESI-QTOF; MS2; CE:52 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001028
RECORD_TITLE: 3-O-Neohesperidoside Kaempferol (NMR); LC-ESI-QTOF; MS2; CE:52 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$NAME: 3-O-Neohesperidoside Kaempferol (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O15 CH$EXACT_MASS: 594.1585 CH$SMILES: C1(=CC(=C2C(=C1)OC(=C(C2=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O[C@@H]4O[C@H]([C@@H]([C@H]([C@H]4O)O)O)C)O)O)CO)C5=CC=C(C=C5)O)O)O CH$IUPAC: InChI=1S/C27H30O15/c1-9-17(32)20(35)22(37)26(38-9)42-25-21(36)18(33)15(8-28)40-27(25)41-24-19(34)16-13(31)6-12(30)7-14(16)39-23(24)10-2-4-11(29)5-3-10/h2-7,9,15,17-18,20-22,25-33,35-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,25+,26-,27-/m0/s1 CH$LINK: INCHIKEY OHOBPOYHROOXEI-JWMUNMLDSA-N
AC$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 52 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 10 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.02 AC$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 313.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 933.1848 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0089-0960000000-65aec61d1613ab0b9f0f PK$NUM_PEAK: 98 PK$PEAK: m/z int. rel.int. 115.0084 224 224 116.0132 12 12 117.0141 2 2 117.0175 1 1 121.0348 9 9 121.4650 1 1 132.0287 1 1 132.7420 1 1 133.0201 999 999 134.0238 42 42 135.0251 13 13 135.0492 1 1 135.0669 3 3 135.1533 1 1 136.2343 1 1 147.0501 19 19 149.0306 68 68 150.0359 8 8 151.0125 2 2 151.0467 3 3 158.8743 1 1 163.0392 1 1 164.0551 279 279 165.0579 26 26 166.0601 1 1 166.4449 1 1 167.0416 2 2 169.0612 1 1 178.9989 1 1 179.0788 43 43 180.0765 1 1 180.0834 3 3 182.0879 1 1 193.0244 7 7 208.0480 8 8 209.0556 1 1 222.0609 4 4 222.4129 1 1 222.4563 1 1 222.6381 1 1 223.0708 910 910 224.0748 92 92 225.0376 1 1 225.0502 5 5 225.0771 13 13 226.0729 1 1 226.0825 1 1 227.0467 6 6 229.0604 1 1 255.0414 6 6 260.2622 1 1 267.7820 1 1 271.0363 15 15 272.0433 1 1 284.0446 22 22 285.0538 6 6 299.0326 125 125 300.0368 32 32 301.0483 76 76 302.0482 9 9 302.0593 2 2 303.0603 1 1 305.0062 1 1 325.0570 1 1 339.0817 14 14 340.0977 5 5 341.0825 1 1 341.1210 1 1 344.0769 1 1 367.6747 1 1 397.4407 1 1 446.1024 37 37 447.1136 35 35 448.1108 8 8 449.1064 2 2 449.3011 1 1 505.1657 1 1 593.1356 2 2 593.1619 2 2 593.1780 81 81 593.3547 1 1 594.1814 26 26 595.1806 5 5 679.0294 1 1 680.8839 1 1 759.1732 1 1 759.6179 1 1 766.3688 1 1 907.1270 1 1 1178.2006 1 1 1182.7329 1 1 1395.9965 2 2 1427.9023 1 1 1489.9961 1 1 1634.9204 1 1 1667.8585 3 3 1793.9398 1 1 1863.6442 1 1 //

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