ACCESSION: MSBNK-BS-BS001227
RECORD_TITLE: 4'-O-GlcA-7-O-GlcA Apigenin (NMR); LC-ESI-QTOF; MS2; CE:42 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.11.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 4'-O-GlcA-7-O-GlcA Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₂₆O₁₇
CH$EXACT_MASS: 622.1170
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O)O)O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)C(O)=O
CH$IUPAC: InChI=1S/C27H26O17/c28-11-5-10(41-27-21(35)17(31)19(33)23(44-27)25(38)39)6-14-15(11)12(29)7-13(42-14)8-1-3-9(4-2-8)40-26-20(34)16(30)18(32)22(43-26)24(36)37/h1-7,16-23,26-28,30-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21+,22-,23-,26+,27+/m0/s1
CH$LINK: INCHIKEY QBUOTXXACHDTNW-MWBUVXCNSA-N
CH$LINK: PUBCHEM CID:102152390

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 42 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.028
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
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 228.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 621.109
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0190000000-3e29bdb833c91b7f9a87
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  99.002 11 11
  101.016 1 1
  102.996 7 7
  103.000 1 1
  107.007 2 2
  113.028 70 70
  114.031 2 2
  115.007 2 2
  117.022 13 13
  133.013 1 1
  150.999 2 2
  157.005 1 1
  175.010 1 1
  175.016 10 10
  225.038 2 2
  225.048 10 10
  225.056 1 1
  227.022 5 5
  227.030 2 2
  228.028 2 2
  255.021 5 5
  268.028 2 2
  269.041 999 999
  269.080 1 1
  270.044 154 154
  271.028 2 2
  271.048 19 19
  297.033 2 2
  311.043 1 1
  311.053 8 8
  312.050 1 1
  323.047 1 1
  341.077 1 1
  353.073 1 1
  445.076 9 9
  524.481 1 1
  555.526 1 1
  655.758 2 2
  751.346 2 2
  765.564 2 2
  770.011 1 1
  779.298 1 1
  818.389 1 1
  836.877 1 1
  842.788 2 2
  842.941 2 2
  848.215 2 2
  863.215 1 1
  887.241 2 2
  891.602 1 1
  896.143 2 2
  902.671 1 1
  921.921 1 1
  982.189 1 1
  984.674 2 2
  1004.232 1 1
  1009.093 1 1
  1009.676 2 2
  1024.559 1 1
  1040.624 2 2
  1043.410 2 2
  1047.069 1 1
  1072.193 2 2
  1082.664 1 1
  1084.332 2 2
  1097.402 1 1
  1100.297 1 1
  1113.183 1 1
  1116.614 2 2
  1120.650 1 1
  1133.070 2 2
  1145.232 1 1
  1145.953 2 2
  1149.295 2 2
  1149.482 2 2
  1151.045 1 1
  1154.992 3 3
  1156.640 2 2
  1169.175 2 2
  1172.816 1 1
  1182.326 1 1
  1192.527 1 1
  1200.729 1 1
  1203.759 2 2
  1222.122 1 1
  1228.969 1 1
  1232.265 1 1
  1234.423 1 1
  1246.977 1 1
  1248.990 1 1
  1251.574 1 1
  1253.585 1 1
  1265.067 2 2
  1265.395 2 2
  1266.674 1 1
  1268.860 2 2
  1271.373 2 2
  1278.168 1 1
  1279.221 1 1
  1287.392 3 3
  1304.926 1 1
  1306.769 1 1
  1333.588 1 1
  1335.978 1 1
  1360.832 1 1
  1366.984 2 2
  1385.382 1 1
  1385.983 1 1
  1415.353 1 1
  1415.804 1 1
  1415.911 1 1
  1418.092 1 1
  1423.296 1 1
  1424.847 1 1
  1425.002 1 1
  1428.870 1 1
  1430.406 2 2
  1436.701 1 1
  1447.894 1 1
  1455.578 1 1
  1459.960 2 2
  1461.373 1 1
  1471.771 1 1
  1472.133 1 1
  1478.888 2 2
  1489.748 2 2
  1493.982 2 2
  1499.829 1 1
  1500.978 1 1
  1505.273 1 1
  1511.008 1 1
  1511.509 1 1
  1514.150 2 2
  1514.289 1 1
  1519.357 1 1
  1519.825 2 2
  1534.766 2 2
  1539.755 1 1
  1543.726 1 1
  1543.954 1 1
  1546.428 1 1
  1547.172 2 2
  1550.508 2 2
  1555.177 1 1
  1555.633 1 1
  1558.174 1 1
  1558.261 2 2
  1560.582 1 1
  1573.556 1 1
  1577.813 1 1
  1579.476 1 1
  1583.186 3 3
  1583.813 1 1
  1590.219 1 1
  1591.305 2 2
  1598.124 2 2
  1604.382 1 1
  1607.521 2 2
  1608.629 2 2
  1611.156 3 3
  1611.975 1 1
  1620.645 1 1
  1621.088 1 1
  1627.961 1 1
  1634.672 1 1
  1640.615 2 2
  1641.122 1 1
  1644.866 2 2
  1647.013 1 1
  1649.005 2 2
  1652.990 2 2
  1653.590 1 1
  1667.175 2 2
  1676.158 2 2
  1676.756 1 1
  1682.387 2 2
  1683.250 2 2
  1685.667 2 2
  1693.194 1 1
  1718.077 2 2
  1718.767 1 1
  1719.417 1 1
  1719.510 1 1
  1728.924 1 1
  1729.619 2 2
  1731.993 1 1
  1733.023 2 2
  1740.073 2 2
  1745.863 2 2
  1748.352 1 1
  1749.579 1 1
  1751.277 1 1
  1751.912 2 2
  1757.188 1 1
  1758.910 1 1
  1764.908 1 1
  1770.890 1 1
  1776.798 1 1
  1777.893 1 1
  1781.551 1 1
  1782.842 1 1
  1785.528 1 1
  1787.405 2 2
  1789.016 2 2
  1792.548 2 2
  1806.203 1 1
  1807.835 2 2
  1812.656 1 1
  1814.069 1 1
  1815.689 1 1
  1819.545 1 1
  1822.252 1 1
  1827.359 2 2
  1828.549 2 2
  1832.779 1 1
  1832.959 1 1
  1858.588 1 1
  1859.870 1 1
  1863.891 1 1
  1864.813 1 1
  1869.254 1 1
  1870.763 1 1
  1872.299 2 2
  1875.042 1 1
  1876.460 2 2
  1877.491 3 3
  1879.494 2 2
  1886.096 1 1
  1886.488 3 3
  1896.557 2 2
  1900.980 1 1
  1903.767 2 2
  1905.351 1 1
  1911.416 2 2
  1917.588 1 1
  1918.083 1 1
  1937.501 1 1
  1937.851 2 2
  1939.175 1 1
  1942.770 1 1
  1945.232 1 1
  1950.800 1 1
  1961.300 3 3
  1963.030 1 1
  1971.555 2 2
  1975.923 1 1
  1981.793 1 1
  1982.027 2 2
  1989.284 2 2
  1996.909 2 2
//