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MassBank Record: MSBNK-BS-BS003630

Isosakuranin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS003630
RECORD_TITLE: Isosakuranin; 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$NAME: Isosakuranin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8439-1505.06
AC$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$FOCUSED_ION: PRECURSOR_M/Z 493.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+CH2O2]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-80fc32fd9a619399b74e
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  125.0254 1 1
  136.0171 2 2
  151.0044 7 7
  164.0122 14 14
  165.0178 1 1
  196.0026 5 5
  217.0921 1 1
  225.0562 2 2
  226.0638 2 2
  228.0437 3 3
  241.0884 19 19
  242.0908 3 3
  243.0670 32 32
  244.0710 4 4
  256.0712 1 1
  269.0821 8 8
  270.0544 30 30
  271.0578 4 4
  271.0986 1 1
  281.0810 2 2
  283.0627 4 4
  284.0682 3 3
  285.0790 999 999
  285.1496 2 2
  286.0812 117 117
  287.0825 7 7
  294.0550 1 1
  297.0748 2 2
  299.0927 8 8
  307.0979 2 2
  309.0768 15 15
  310.0830 3 3
  327.0886 23 23
  328.0916 3 3
  339.0938 2 2
  351.0888 2 2
  769.7558 1 1
  1100.7444 1 1
  1126.8212 1 1
  1159.0037 1 1
  1193.2682 1 1
  1238.7148 1 1
  1286.7368 2 2
  1384.8785 1 1
  1450.5233 1 1
  1463.4402 1 1
  1490.5210 1 1
  1501.2344 1 1
//

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