MassBank Record: BS003325



 Sissotrin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003325
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8429-1505.08 AC$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$SPLASH: splash10-0159-0090000000-4bf08318fc53d6c47416 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 132.0229 3 3 151.0048 2 2 200.0527 1 1 211.0428 3 3 212.0507 2 2 215.0714 2 2 223.0424 8 8 224.0492 15 15 225.0540 3 3 226.0289 5 5 238.0618 1 1 239.0372 42 42 239.0740 4 4 240.0444 23 23 241.0484 3 3 251.0368 1 1 252.0452 21 21 253.0512 4 4 254.0592 4 4 255.0665 3 3 264.0438 3 3 267.0323 49 49 267.0685 7 7 268.0412 999 999 269.0435 134 134 270.0464 7 7 279.0674 2 2 281.0465 4 4 282.0568 6 6 283.0647 659 659 284.0674 107 107 285.0700 6 6 290.0586 4 4 292.0403 2 2 295.0645 1 1 296.0689 2 2 297.0799 2 2 307.0654 1 1 310.0527 2 2 311.0534 1 1 325.0774 1 1 830.7919 1 1 999.2930 1 1 1012.0317 1 1 1049.0179 1 1 1049.7859 1 1 1062.3684 1 1 1086.4440 1 1 1086.6777 1 1 1092.2871 1 1 1142.0389 1 1 1144.0472 1 1 1146.5863 1 1 1152.8600 1 1 1167.5540 1 1 1168.1443 1 1 1169.2340 1 1 1184.4850 1 1 1187.0586 2 2 1233.5986 1 1 1253.6493 1 1 1259.0721 1 1 1268.5414 1 1 1276.2845 1 1 1290.1107 1 1 1318.3710 1 1 1338.1300 1 1 1350.9218 1 1 1356.9041 1 1 1365.5515 2 2 1368.2601 1 1 1383.4518 1 1 1397.1383 1 1 1398.4873 1 1 1403.4137 1 1 1406.2034 1 1 1414.2767 2 2 1441.9375 1 1 1470.0194 1 1 1480.5641 1 1 1492.7917 2 2 1500.8160 1 1 1504.3995 1 1 //

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