ACCESSION: MSBNK-BS-BS003626
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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$FOCUSED_ION: PRECURSOR_M/Z 493.1378
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H+C2H2O]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000b-0040900000-cc9de675090dcd348a41
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  285.0783 729 729
  286.0804 86 86
  287.0818 6 6
  309.0811 4 4
  327.0885 23 23
  328.0906 3 3
  351.0866 2 2
  369.0960 4 4
  447.1325 999 999
  447.2043 2 2
  447.2307 3 3
  448.1350 198 198
  449.1378 19 19
  450.1400 2 2
  493.1378 330 330
  494.1409 72 72
  495.1418 6 6
  1046.5460 2 2
  1086.4331 2 2
  1093.9374 2 2
  1163.8011 2 2
  1210.1272 2 2
  1221.3738 2 2
  1222.3671 2 2
  1277.9116 2 2
  1337.6833 2 2
  1366.9801 2 2
  1392.6862 2 2
  1406.3069 2 2
  1406.4690 2 2
  1452.9695 2 2
  1455.2947 2 2
  1455.6423 2 2
  1466.8368 2 2
  1491.2102 2 2
//