MassBank Record: MSBNK-BS-BS001227
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
//