ACCESSION: MSBNK-BS-BS003632
RECORD_TITLE: Isosakuranin; LC-ESI-QTOF; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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$SPLASH: splash10-000i-0091200000-fd6e52372d8964dc31cc
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  270.0579 3 3
  285.0790 999 999
  286.0812 115 115
  287.0829 8 8
  297.0798 1 1
  299.0963 3 3
  307.0944 3 3
  309.0779 37 37
  310.0819 8 8
  311.0817 1 1
  327.0897 47 47
  328.0946 8 8
  339.0895 5 5
  351.0882 3 3
  357.0984 3 3
  369.0994 3 3
  387.1083 3 3
  429.1205 3 3
  447.1319 229 229
  448.1341 47 47
  449.1372 4 4
  808.2727 1 1
  872.0385 1 1
  967.2194 1 1
  998.7542 1 1
  1073.8217 1 1
  1090.2795 1 1
  1109.8003 1 1
  1160.6614 1 1
  1163.1479 1 1
  1173.4244 1 1
  1232.0757 1 1
  1246.2568 1 1
  1275.4387 1 1
  1287.6611 1 1
  1288.0945 1 1
  1306.7437 1 1
  1315.2719 1 1
  1325.6049 1 1
  1340.6588 1 1
  1340.9834 1 1
  1346.9269 1 1
  1367.2299 1 1
  1369.5120 1 1
  1371.0881 1 1
  1399.7968 1 1
  1408.8029 2 2
  1423.2534 1 1
  1445.5829 1 1
  1458.5386 1 1
  1482.0031 1 1
  1488.7855 1 1
  1497.9969 1 1
//