ACCESSION: MSBNK-BS-BS003627
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.06)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Isosakuranin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₂H₂₄O₁₀
CH$EXACT_MASS: 448.1369
CH$SMILES: COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1
CH$LINK: INCHIKEY KEEWIHDTSNESJZ-ZJHVPRRPSA-N
CH$LINK: CAS 491-69-0
CH$LINK: PUBCHEM CID:102004611

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8438-1505.06
AC$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 603 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 447.1319
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-311424fa1b8ca80ae7e1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  151.0044 7 7
  164.0124 8 8
  165.0217 1 1
  175.0057 1 1
  193.0173 1 1
  196.0024 2 2
  203.0730 2 2
  217.0877 2 2
  226.0635 4 4
  228.0458 1 1
  241.0885 28 28
  242.0910 4 4
  243.0675 19 19
  244.0705 3 3
  255.0667 2 2
  255.1023 1 1
  256.0744 1 1
  257.0844 2 2
  266.0609 1 1
  269.0491 1 1
  269.0838 7 7
  270.0547 33 33
  270.0844 1 1
  271.0581 4 4
  271.0963 1 1
  281.0818 3 3
  282.0872 1 1
  283.0627 6 6
  283.0999 1 1
  284.0719 4 4
  285.0796 999 999
  286.0819 153 153
  287.0843 7 7
  294.0547 3 3
  297.0779 2 2
  298.0871 2 2
  299.0940 16 16
  300.0983 3 3
  307.0982 3 3
  309.0785 27 27
  310.0825 5 5
  311.0927 1 1
  312.0660 2 2
  327.0895 38 38
  328.0928 7 7
  339.0890 6 6
  351.0869 2 2
  447.1319 2 2
//