ACCESSION: MSBNK-BS-BS003325
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8429-1505.08
AC$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
//