MassBank Record: BS003074



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

ACCESSION: BS003074
RECORD_TITLE: Rutin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.09.04)
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$NAME: Rutin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H30O16 CH$EXACT_MASS: 610.1534 CH$SMILES: C([C@@]1([H])[C@@]([H])([C@]([H])([C@]([H])([C@@]([H])(O1)OC([C@]2([H])[C@]([H])([C@@]([H])([C@]([H])([C@@]([H])(O2)OC3=C(OC4=C(C(=C(C(=C4C3=O)O[H])[H])O[H])[H])C5=C(C(=C(C(=C5[H])[H])O[H])O[H])[H])O[H])O[H])O[H])([H])[H])O[H])O[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1 CH$LINK: INCHIKEY IKGXIBQEEMLURG-NVPNHPEKSA-N CH$LINK: CAS 153-18-4 CH$LINK: COMPTOX DTXSID3022326
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.023 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8793-3005.46 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 295.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0000009000-270308e3f77a0404dea8 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 607.1321 506 506 608.1357 131 131 609.1472 999 999 610.1508 244 244 611.1528 51 51 625.1418 26 26 677.1348 23 23 1215.2662 10 10 1217.2849 71 71 1218.2875 40 40 1219.2983 54 54 1220.3007 23 23 //

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