MassBank Record: BS003326



 Sissotrin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003326
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.05)
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$NAME: Sissotrin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C22H22O10 CH$EXACT_MASS: 446.1213 CH$SMILES: O=C1C=2C(O[H])=C(C(O[C@]3([H])O[C@@]([H])([C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])C(O[H])([H])[H])=C(C2OC(=C1C=4C(=C(C(OC([H])([H])[H])=C(C4[H])[H])[H])[H])[H])[H])[H] CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1 CH$LINK: INCHIKEY LFEUICHQZGNOHD-RECXWPGBSA-N CH$LINK: CAS 5928-26-7
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8439-1505.04 AC$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$CHROMATOGRAPHY: RETENTION_TIME 613.8 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 283.06 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-03yr-0490000000-3a66783207d07c25b2b7 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 104.0272 23 23 117.0342 27 27 130.0418 39 39 132.0221 408 408 133.0291 26 26 134.0375 49 49 135.0071 31 31 141.0355 31 31 142.0433 18 18 143.0504 32 32 151.0036 26 26 154.0436 52 52 155.0509 62 62 156.0571 30 30 166.0443 21 21 167.0509 275 275 168.0562 33 33 169.0297 24 24 179.0504 47 47 182.0373 50 50 183.0455 197 197 184.0520 97 97 195.0454 243 243 196.0501 69 69 197.0230 24 24 210.0329 97 97 211.0398 999 999 212.0434 134 134 222.0306 24 24 223.0384 263 263 224.0478 72 72 225.0200 20 20 226.0247 21 21 227.0358 23 23 239.0348 916 916 240.0389 181 181 267.0291 632 632 268.0353 125 125 1026.1090 19 19 //

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