ACCESSION: MSBNK-BS-BS003323
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
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$SPLASH: splash10-014i-0090000000-52fe88964bc9e258635d
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  132.0231 12 12
  135.0108 7 7
  151.0048 6 6
  167.0530 1 1
  180.0599 4 4
  183.0458 2 2
  184.0549 2 2
  195.0473 3 3
  196.0542 4 4
  198.0349 1 1
  199.0411 1 1
  200.0489 2 2
  211.0415 12 12
  212.0488 9 9
  215.0714 2 2
  223.0411 21 21
  224.0494 38 38
  225.0541 6 6
  226.0287 16 16
  226.0616 1 1
  227.0339 3 3
  237.0560 2 2
  239.0372 100 100
  239.0705 2 2
  240.0446 55 55
  241.0483 6 6
  250.0294 2 2
  251.0344 3 3
  252.0444 13 13
  253.0497 6 6
  254.0621 3 3
  255.0685 2 2
  264.0441 2 2
  267.0325 112 112
  268.0411 999 999
  269.0438 130 130
  270.0455 7 7
  280.0383 2 2
  281.0467 2 2
  282.0566 3 3
  283.0638 138 138
  284.0674 23 23
  285.0714 1 1
  290.0598 3 3
  295.0645 2 2
  310.0511 2 2
  930.9041 1 1
  942.0038 1 1
  1063.7416 1 1
  1131.0057 1 1
  1145.1715 1 1
  1159.4781 1 1
  1201.3007 1 1
  1238.7399 1 1
  1259.0955 1 1
  1275.5712 1 1
  1281.0054 1 1
  1329.4353 1 1
  1339.3020 1 1
  1346.8190 1 1
  1376.0944 1 1
  1380.8435 1 1
  1400.9755 1 1
  1406.3433 1 1
  1410.4535 1 1
  1418.0206 1 1
  1421.2440 1 1
  1436.1565 1 1
  1448.7738 1 1
  1471.4814 1 1
  1478.2260 1 1
  1480.7643 1 1
  1494.1879 1 1
//