MassBank Record: MSBNK-BS-BS003330
ACCESSION: MSBNK-BS-BS003330
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
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$LINK: CAS
5928-26-7
CH$LINK: INCHIKEY
LFEUICHQZGNOHD-RECXWPGBSA-N
CH$LINK: PUBCHEM
CID:5280781
AC$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
//
system version 2.2.6-SNAPSHOT