MassBank Record: BS003323



 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: BS003323
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (2014.08.07)
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 0.016 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8429-1505.08 AC$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 445.12 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014i-0090000000-52fe88964bc9e258635d PK$NUM_PEAK: 73 PK$PEAK: m/z int. rel.int. 132.0231 12 12 135.0108 7 7 151.0048 6 6 167.0530 1 1 180.0599 4 4 183.0458 2 2 184.0549 2 2 195.0473 3 3 196.0542 4 4 198.0349 1 1 199.0411 1 1 200.0489 2 2 211.0415 12 12 212.0488 9 9 215.0714 2 2 223.0411 21 21 224.0494 38 38 225.0541 6 6 226.0287 16 16 226.0616 1 1 227.0339 3 3 237.0560 2 2 239.0372 100 100 239.0705 2 2 240.0446 55 55 241.0483 6 6 250.0294 2 2 251.0344 3 3 252.0444 13 13 253.0497 6 6 254.0621 3 3 255.0685 2 2 264.0441 2 2 267.0325 112 112 268.0411 999 999 269.0438 130 130 270.0455 7 7 280.0383 2 2 281.0467 2 2 282.0566 3 3 283.0638 138 138 284.0674 23 23 285.0714 1 1 290.0598 3 3 295.0645 2 2 310.0511 2 2 930.9041 1 1 942.0038 1 1 1063.7416 1 1 1131.0057 1 1 1145.1715 1 1 1159.4781 1 1 1201.3007 1 1 1238.7399 1 1 1259.0955 1 1 1275.5712 1 1 1281.0054 1 1 1329.4353 1 1 1339.3020 1 1 1346.8190 1 1 1376.0944 1 1 1380.8435 1 1 1400.9755 1 1 1406.3433 1 1 1410.4535 1 1 1418.0206 1 1 1421.2440 1 1 1436.1565 1 1 1448.7738 1 1 1471.4814 1 1 1478.2260 1 1 1480.7643 1 1 1494.1879 1 1 //

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