ACCESSION: MSBNK-BS-BS003637
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8438-1505.06
AC$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$FOCUSED_ION: PRECURSOR_M/Z 447.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0690000000-5b0bc70d0a846363036f
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  107.0138 41 41
  108.0220 54 54
  109.0275 7 7
  117.0354 11 11
  119.0513 37 37
  120.0219 11 11
  121.0288 7 7
  122.0046 6 6
  123.0080 21 21
  124.0179 20 20
  125.0243 16 16
  131.0123 10 10
  132.0593 7 7
  133.0310 10 10
  136.0179 163 163
  137.0227 16 16
  145.0322 8 8
  149.0267 8 8
  151.0047 455 455
  152.0081 25 25
  156.0579 11 11
  158.0381 6 6
  159.0442 12 12
  160.0530 14 14
  163.0065 16 16
  164.0125 568 568
  165.0165 45 45
  173.0585 7 7
  175.0048 19 19
  175.0770 83 83
  176.0786 11 11
  177.0206 23 23
  181.0641 6 6
  183.0462 19 19
  184.0525 15 15
  186.0330 49 49
  187.0410 21 21
  188.0494 15 15
  193.0154 10 10
  196.0030 189 189
  197.0066 20 20
  197.0608 21 21
  198.0694 60 60
  199.0772 44 44
  200.0496 14 14
  201.0572 68 68
  202.0650 18 18
  203.0742 13 13
  211.0435 7 7
  215.0723 18 18
  217.0886 31 31
  218.0931 6 6
  225.0577 52 52
  226.0646 113 113
  227.0364 55 55
  227.0674 14 14
  228.0439 77 77
  229.0445 10 10
  230.0597 6 6
  238.0681 7 7
  241.0513 33 33
  241.0883 220 220
  242.0596 33 33
  242.0916 29 29
  243.0679 367 367
  244.0699 56 56
  253.0535 9 9
  254.0577 6 6
  255.0698 9 9
  257.0824 15 15
  265.0504 9 9
  266.0584 9 9
  269.0473 44 44
  270.0555 304 304
  271.0581 52 52
  283.0619 24 24
  284.0681 13 13
  285.0789 999 999
  286.0812 146 146
  287.0810 10 10
  311.0609 10 10
  910.8563 7 7
  1097.0997 7 7
  1434.0229 6 6
//