MassBank Record: MSBNK-BS-BS003329
ACCESSION: MSBNK-BS-BS003329
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.05)
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 20 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 94.8439-1505.04
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$FOCUSED_ION: PRECURSOR_M/Z 283.0616
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0159-0090000000-48f54ee746cfb31f97bd
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
211.0408 2 2
223.0403 5 5
224.0478 9 9
226.0267 5 5
239.0349 23 23
240.0412 15 15
241.0439 2 2
267.0292 33 33
268.0383 999 999
269.0410 124 124
270.0423 11 11
283.0616 742 742
283.1143 2 2
284.0643 108 108
285.0656 9 9
799.3257 1 1
896.7755 1 1
939.1214 1 1
951.6226 1 1
952.4235 1 1
968.4847 1 1
975.0726 2 2
1012.3342 1 1
1014.2745 1 1
1016.1977 1 1
1016.4221 1 1
1053.7073 1 1
1093.5483 1 1
1098.7848 1 1
1104.2395 1 1
1110.4486 2 2
1112.0229 2 2
1123.7024 2 2
1128.9814 2 2
1130.1324 1 1
1135.1489 2 2
1136.8392 1 1
1137.2753 1 1
1144.3947 1 1
1151.4534 1 1
1157.4602 2 2
1179.4171 2 2
1185.9927 1 1
1190.5614 1 1
1200.3796 1 1
1201.5510 1 1
1239.8809 1 1
1243.6005 1 1
1251.3252 1 1
1257.3059 2 2
1258.8995 1 1
1260.7987 2 2
1264.8855 2 2
1269.1136 1 1
1270.0134 2 2
1272.3645 1 1
1275.8202 1 1
1278.5448 1 1
1280.6710 1 1
1283.6974 1 1
1283.8784 2 2
1286.5806 2 2
1289.4248 1 1
1303.1211 1 1
1306.7689 1 1
1315.3396 1 1
1335.7253 1 1
1348.5425 2 2
1360.4613 1 1
1364.4674 1 1
1369.8186 2 2
1372.3263 2 2
1376.3514 1 1
1380.6671 1 1
1401.4128 1 1
1401.6150 1 1
1420.8760 2 2
1436.1705 1 1
1436.7349 1 1
1438.1633 2 2
1440.0375 1 1
1440.4180 2 2
1456.8331 1 1
1463.2690 1 1
1469.3706 1 1
1497.3993 1 1
//
system version 2.2.6-SNAPSHOT