ACCESSION: MSBNK-BS-BS003628
RECORD_TITLE: Isosakuranin; 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$NAME: Isosakuranin
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
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$FOCUSED_ION: PRECURSOR_M/Z 493.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+CH2O2]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0190000000-ca470e4b5f51f9c4127d
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  107.0141 9 9
  108.0208 7 7
  125.0251 4 4
  136.0167 12 12
  151.0043 62 62
  152.0101 4 4
  159.0454 3 3
  164.0119 92 92
  165.0148 10 10
  175.0062 4 4
  175.0777 10 10
  177.0188 5 5
  196.0019 28 28
  198.0726 5 5
  199.0739 4 4
  201.0548 7 7
  203.0721 6 6
  215.0715 3 3
  217.0887 7 7
  225.0571 7 7
  226.0638 13 13
  227.0355 9 9
  227.0710 3 3
  228.0417 16 16
  241.0536 4 4
  241.0881 50 50
  242.0576 5 5
  242.0917 9 9
  243.0667 124 124
  244.0710 14 14
  255.0647 5 5
  257.0813 7 7
  266.0610 3 3
  269.0465 6 6
  269.0822 10 10
  270.0543 106 106
  271.0561 11 11
  283.0611 9 9
  284.0626 4 4
  285.0785 999 999
  286.0811 136 136
  287.0828 7 7
  294.0545 3 3
  299.0956 6 6
  307.0977 3 3
  309.0785 4 4
  327.0880 8 8
  916.0124 3 3
  1176.6533 3 3
  1324.6580 3 3
//