MassBank Record: BS003330



 Sissotrin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003330
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8419-1505.03 AC$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 491.1187 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090700000-82730882f48fb2c70cab PK$NUM_PEAK: 103 PK$PEAK: m/z int. rel.int. 207.0542 1 1 268.0331 7 7 283.0588 999 999 283.1049 2 2 284.0611 110 110 285.0643 7 7 325.0683 14 14 326.0702 2 2 349.0665 1 1 367.0815 3 3 445.1134 389 389 445.1724 2 2 446.1148 71 71 447.1179 7 7 491.1187 335 335 492.1216 75 75 493.1255 6 6 752.2595 1 1 766.3284 1 1 828.8558 1 1 882.6190 1 1 941.1880 1 1 951.4208 1 1 1017.3303 1 1 1031.6520 1 1 1036.5645 1 1 1043.2677 1 1 1061.4294 1 1 1068.8718 1 1 1071.7279 1 1 1086.8230 1 1 1089.4460 1 1 1094.6859 1 1 1095.2638 1 1 1110.0428 1 1 1116.4302 1 1 1124.0089 1 1 1142.1841 1 1 1152.1744 1 1 1154.0033 1 1 1159.4371 1 1 1163.7882 1 1 1170.9304 1 1 1179.9506 1 1 1200.6447 1 1 1204.9365 1 1 1212.0958 1 1 1217.0410 1 1 1225.8875 1 1 1226.1354 1 1 1233.1257 1 1 1240.0236 1 1 1240.7819 1 1 1248.2654 1 1 1251.3531 1 1 1255.3318 1 1 1258.9722 1 1 1269.3470 1 1 1272.9926 1 1 1278.7715 1 1 1286.5310 1 1 1289.2006 1 1 1301.0148 1 1 1304.7349 1 1 1304.9447 1 1 1306.0142 1 1 1309.0818 1 1 1311.8447 1 1 1311.9065 1 1 1319.4602 1 1 1331.0673 1 1 1332.5789 1 1 1352.0387 1 1 1360.1178 1 1 1364.7095 1 1 1369.1146 1 1 1371.6580 1 1 1379.7191 1 1 1395.8505 1 1 1397.9548 2 2 1399.2188 1 1 1407.3512 1 1 1409.4822 1 1 1421.4536 1 1 1421.9785 1 1 1431.9568 1 1 1443.7651 1 1 1443.9979 1 1 1445.6704 1 1 1451.3989 1 1 1455.9136 1 1 1457.9414 1 1 1464.1658 1 1 1474.7141 1 1 1477.1616 1 1 1479.1565 1 1 1480.1241 1 1 1489.0046 1 1 1490.1938 1 1 1491.6396 1 1 1497.6974 1 1 1499.6853 1 1 1503.7476 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)