MassBank Record: BS003385



 Naringin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003385
RECORD_TITLE: Naringin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2014.08.14)
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$NAME: Naringin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H32O14 CH$EXACT_MASS: 580.1792 CH$SMILES: C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)O[C@]2([H])[C@]([H])([C@@]([H])([C@]([H])(O[C@@]2([H])OC3=C(C(=C4C(=O)C([C@]([H])(OC4=C3[H])C5=C(C(=C(C(=C5[H])[H])O[H])[H])[H])([H])[H])O[H])[H])C(O[H])([H])[H])O[H])O[H])O[H])O[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1 CH$LINK: INCHIKEY DFPMSGMNTNDNHN-ZPHOTFPESA-N CH$LINK: CAS 10236-47-2 CH$LINK: COMPTOX DTXSID6022478
AC$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 30 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8508-1505.14 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 393.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 579.1752 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0030290000-06238e4a98a4daad3265 PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 119.0499 1 1 145.0295 6 6 151.0036 26 26 152.0064 2 2 177.0205 4 4 193.0137 3 3 235.0251 16 16 236.0267 1 1 253.0355 4 4 270.0526 1 1 271.0624 343 343 272.0654 34 34 273.0674 2 2 277.0372 1 1 295.0613 4 4 297.0627 1 1 313.0727 25 25 314.0757 3 3 339.0724 13 13 340.0763 1 1 343.0842 2 2 355.0815 1 1 357.0862 2 2 373.0928 13 13 374.0988 2 2 397.0935 1 1 415.1032 4 4 416.1054 1 1 417.1212 3 3 433.1316 7 7 434.1375 1 1 441.1028 4 4 459.1174 291 291 460.1197 39 39 461.1219 4 4 473.1287 2 2 477.1260 1 1 561.1574 1 1 579.1752 999 999 579.2946 2 2 580.1780 183 183 580.2530 1 1 581.1780 18 18 582.1780 2 2 1467.1993 1 1 1492.4894 1 1 //

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)