ACCESSION: MSBNK-BS-BS003317
RECORD_TITLE: Sissotrin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
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$SPLASH: splash10-001i-0090000000-b4e2985c7e29b65f095a
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  239.0369 3 3
  240.0433 1 1
  267.0326 4 4
  267.0676 7 7
  268.0403 53 53
  268.0689 1 1
  269.0440 6 6
  282.0572 1 1
  283.0650 999 999
  283.1297 1 1
  284.0677 145 145
  285.0706 10 10
  296.0700 3 3
  297.0791 9 9
  298.0857 1 1
  300.0640 2 2
  305.0864 4 4
  307.0641 1 1
  325.0756 14 14
  326.0768 3 3
  349.0718 3 3
//