ACCESSION: MSBNK-BS-BS003331
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8419-1505.03
AC$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$FOCUSED_ION: PRECURSOR_M/Z 491.12
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0090000000-6ab0d1daad8c72d7d2a3
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  215.0673 1 1
  223.0357 3 3
  224.0456 3 3
  226.0221 1 1
  239.0309 14 14
  239.0687 2 2
  240.0377 6 6
  252.0379 7 7
  253.0475 1 1
  254.0560 2 2
  255.0656 2 2
  267.0269 17 17
  267.0619 7 7
  268.0351 373 373
  269.0388 37 37
  270.0406 3 3
  279.0652 1 1
  282.0508 5 5
  283.0592 999 999
  283.1444 1 1
  284.0620 124 124
  285.0676 8 8
  290.0530 1 1
  296.0677 2 2
  297.0733 5 5
  305.0774 2 2
  307.0603 2 2
  325.0706 4 4
  349.0748 1 1
  702.9440 1 1
  761.0089 1 1
  813.9700 1 1
  826.0231 1 1
  847.7986 1 1
  906.2856 1 1
  943.2925 1 1
  943.6796 1 1
  968.6913 1 1
  982.7920 1 1
  997.4451 1 1
  1006.6779 1 1
  1008.5237 1 1
  1028.1715 1 1
  1030.1395 1 1
  1032.7028 1 1
  1036.1143 1 1
  1061.8486 1 1
  1065.2155 1 1
  1074.9780 1 1
  1082.5953 1 1
  1091.1561 1 1
  1104.0476 1 1
  1128.1437 1 1
  1154.1654 1 1
  1160.1978 1 1
  1162.0557 1 1
  1164.0476 1 1
  1168.8636 1 1
  1171.7539 1 1
  1179.1270 1 1
  1182.8992 1 1
  1201.6322 1 1
  1201.8923 1 1
  1201.9498 1 1
  1209.1548 1 1
  1234.0543 2 2
  1237.3755 1 1
  1238.9532 1 1
  1240.5730 1 1
  1264.3212 1 1
  1277.6819 1 1
  1291.5103 1 1
  1299.7411 1 1
  1307.5271 1 1
  1308.5381 1 1
  1309.1503 1 1
  1317.7844 1 1
  1322.3527 1 1
  1324.6953 1 1
  1330.9509 1 1
  1336.5479 1 1
  1343.4344 1 1
  1351.1630 1 1
  1359.9003 1 1
  1365.6406 1 1
  1382.1571 1 1
  1391.5942 1 1
  1394.3126 1 1
  1400.3020 1 1
  1403.8895 1 1
  1411.3777 1 1
  1423.8870 1 1
  1432.6266 1 1
  1432.6752 1 1
  1433.6567 1 1
  1434.9319 1 1
  1437.1300 1 1
  1440.3308 1 1
  1443.8405 1 1
  1445.6937 1 1
  1448.0281 1 1
  1449.4022 1 1
  1460.1204 1 1
  1462.1440 1 1
  1462.4644 1 1
  1467.0299 1 1
  1470.3849 1 1
  1486.3611 1 1
  1500.9474 1 1
  1501.7186 1 1
//