ACCESSION: MSBNK-BS-BS003638
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8438-1505.06
AC$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$SPLASH: splash10-000i-0190000000-0ed7842e73fc2307685a
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
  107.0149 5 5
  108.0216 3 3
  119.0512 2 2
  123.0094 2 2
  124.0179 2 2
  125.0257 2 2
  133.0294 2 2
  135.0098 2 2
  136.0174 13 13
  137.0247 3 3
  150.0362 1 1
  151.0047 63 63
  152.0065 4 4
  159.0464 2 2
  160.0540 2 2
  163.0075 3 3
  164.0128 87 87
  165.0179 8 8
  175.0049 5 5
  175.0774 10 10
  176.0787 1 1
  177.0204 5 5
  183.0449 2 2
  186.0340 3 3
  187.0378 2 2
  188.0469 2 2
  193.0168 3 3
  196.0028 25 25
  197.0061 3 3
  197.0590 2 2
  198.0696 7 7
  199.0766 5 5
  200.0509 2 2
  201.0569 8 8
  202.0625 2 2
  203.0717 5 5
  215.0740 2 2
  217.0876 9 9
  218.0927 2 2
  225.0565 8 8
  226.0646 21 21
  227.0351 5 5
  227.0652 3 3
  228.0439 8 8
  229.0491 2 2
  237.0560 1 1
  239.0720 2 2
  241.0499 5 5
  241.0883 94 94
  242.0573 3 3
  242.0916 14 14
  243.0678 94 94
  244.0716 11 11
  253.0524 2 2
  255.0678 4 4
  256.0749 3 3
  257.0828 6 6
  265.0490 2 2
  266.0595 3 3
  267.0672 1 1
  269.0456 7 7
  269.0829 6 6
  270.0551 128 128
  271.0578 20 20
  271.1008 2 2
  281.0821 3 3
  283.0624 11 11
  284.0717 8 8
  285.0795 999 999
  286.0823 159 159
  287.0839 11 11
  293.0496 2 2
  294.0557 2 2
  299.0931 14 14
  300.0971 2 2
  309.0788 10 10
  310.0827 2 2
  311.0572 3 3
  311.0901 1 1
  312.0623 2 2
  327.0904 11 11
  328.0948 4 4
  339.0912 2 2
  987.6092 1 1
  1142.5081 1 1
  1178.5652 1 1
  1252.3423 2 2
  1274.6907 1 1
  1281.6639 1 1
  1290.0099 1 1
  1296.1285 1 1
  1339.3046 1 1
  1349.2798 2 2
  1380.4255 2 2
  1386.6992 1 1
  1389.6102 1 1
  1445.2758 2 2
  1446.5203 2 2
  1447.1018 1 1
//