ACCESSION: MSBNK-BS-BS003327
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
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$FOCUSED_ION: PRECURSOR_M/Z 283.06
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014r-0190000000-ec9b63c5ec4b82842dc2
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  130.0428 9 9
  132.0221 217 217
  133.0264 9 9
  134.0374 23 23
  135.0082 34 34
  142.0405 9 9
  143.0512 10 10
  147.0094 9 9
  151.0033 21 21
  154.0446 17 17
  156.0593 11 11
  167.0490 52 52
  179.0495 13 13
  180.0588 10 10
  182.0355 8 8
  183.0463 31 31
  184.0520 48 48
  185.0549 8 8
  195.0455 95 95
  196.0536 42 42
  198.0336 8 8
  199.0382 10 10
  210.0311 8 8
  211.0397 365 365
  212.0445 73 73
  222.0335 14 14
  223.0395 182 182
  224.0474 103 103
  225.0488 12 12
  226.0267 93 93
  227.0334 12 12
  239.0347 999 999
  240.0411 304 304
  241.0447 33 33
  250.0250 17 17
  251.0301 10 10
  267.0294 806 806
  268.0369 643 643
  269.0400 88 88
  270.0385 12 12
//