ACCESSION: MSBNK-BS-BS003427
RECORD_TITLE: Epicatechin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.08.05)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Epicatechin
CH$NAME: (-) Epicatechin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₄O₆
CH$EXACT_MASS: 290.0790
CH$SMILES: C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
CH$LINK: CAS 17334-50-8
CH$LINK: COMPTOX DTXSID4045133
CH$LINK: INCHIKEY PFTAWBLQPZVEMU-UKRRQHHQSA-N
CH$LINK: PUBCHEM CID:72276

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8436-1505.05
AC$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 175.2 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001l-0071900002-461eb0f7b0e90ba28a37
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  112.9862 5 5
  116.9288 10 10
  187.1339 2 2
  255.1206 7 7
  268.0379 3 3
  283.0623 999 999
  284.0652 159 159
  285.0665 24 24
  286.0705 2 2
  304.9127 2 2
  317.0913 4 4
  325.0718 16 16
  326.0746 3 3
  355.0843 2 2
  367.0825 4 4
  445.1163 257 257
  446.1187 59 59
  447.1217 13 13
  448.1226 3 3
  481.0917 25 25
  482.0942 7 7
  483.0895 9 9
  484.0931 3 3
  491.1222 794 794
  492.1253 199 199
  493.1268 37 37
  494.1273 7 7
  495.1279 2 2
  513.1025 16 16
  514.1041 5 5
  521.1309 4 4
  533.1321 4 4
  534.1318 2 2
  535.1464 8 8
  536.1510 3 3
  543.0908 2 2
  547.0421 3 3
  556.0020 16 16
  557.0065 2 2
  559.1084 4 4
  563.0504 6 6
  564.0495 3 3
  565.1127 2 2
  575.0698 7 7
  576.0789 2 2
  581.0887 14 14
  582.0920 4 4
  583.0986 2 2
  585.0316 2 2
  588.0461 2 2
  590.0365 11 11
  591.0393 4 4
  633.2549 28 28
  634.2594 11 11
  635.2599 4 4
  640.0180 3 3
  643.0598 5 5
  644.0627 2 2
  649.0741 2 2
  649.0817 2 2
  655.9966 2 2
  658.0225 3 3
  659.0336 2 2
  661.0332 2 2
  661.2513 4 4
  662.2546 2 2
  666.0209 9 9
  667.0219 2 2
  701.2508 2 2
  708.0086 2 2
  711.0460 3 3
  723.2246 2 2
  729.1864 18 18
  730.1885 8 8
  731.1937 3 3
  823.8533 2 2
  836.0686 2 2
  840.7912 2 2
  855.9097 2 2
  857.7187 2 2
  865.2261 2 2
  884.8824 2 2
  891.2405 59 59
  891.3250 2 2
  892.2427 31 31
  893.2443 10 10
  893.7655 2 2
  894.2539 4 4
  895.2749 2 2
  899.3347 2 2
  913.2244 3 3
  914.2367 2 2
  927.2161 7 7
  927.2913 2 2
  928.2240 4 4
  929.2134 3 3
  930.2189 3 3
  932.4312 2 2
  935.8685 2 2
  937.2467 169 169
  938.2484 86 86
  939.2521 32 32
  940.2552 9 9
  941.2572 3 3
  942.0488 2 2
  943.2629 2 2
  944.1545 4 4
  944.2686 2 2
  945.1564 3 3
  948.2780 2 2
  958.6356 2 2
  959.2267 25 25
  960.2299 13 13
  961.2347 5 5
  962.2344 2 2
  971.2228 2 2
  973.5800 2 2
  975.1946 6 6
  975.2538 2 2
  976.2053 4 4
  977.1951 2 2
  979.2403 2 2
  979.7072 2 2
  980.2534 2 2
  981.2101 3 3
  981.2685 2 2
  982.2081 2 2
  983.2130 2 2
  989.1867 2 2
  990.1589 3 3
  991.1679 3 3
  991.2037 2 2
  993.1434 3 3
  994.1577 2 2
  995.1603 2 2
  996.1619 2 2
  997.1819 2 2
  1003.2536 2 2
  1003.2811 2 2
  1004.0159 2 2
  1005.2097 2 2
  1007.1756 2 2
  1009.1783 3 3
  1010.1748 2 2
  1010.2215 2 2
  1012.1595 2 2
  1021.1969 3 3
  1022.1990 2 2
  1023.1864 2 2
  1027.2262 3 3
  1028.1965 2 2
  1029.2064 2 2
  1029.4130 2 2
  1031.1594 2 2
  1032.1603 2 2
  1033.1571 2 2
  1034.2814 2 2
  1036.1250 2 2
  1040.1451 2 2
  1041.1302 2 2
  1043.1786 4 4
  1044.1859 3 3
  1045.1864 2 2
  1049.1906 3 3
  1050.1937 2 2
  1050.6738 2 2
  1054.2771 2 2
  1058.1577 3 3
  1059.1401 2 2
  1060.1577 2 2
  1061.1536 2 2
  1063.8586 2 2
  1068.2489 2 2
  1071.3231 2 2
  1075.0812 2 2
  1075.1127 2 2
  1079.3854 5 5
  1080.1274 2 2
  1080.3816 4 4
  1081.3982 2 2
  1092.9387 2 2
  1101.0763 2 2
  1101.3706 2 2
  1103.3524 2 2
  1107.1912 2 2
  1107.3854 2 2
  1109.4905 2 2
  1111.1536 2 2
  1112.1648 2 2
  1113.1635 2 2
  1114.2423 2 2
  1114.9203 2 2
  1120.6617 2 2
  1125.8713 2 2
  1130.1021 2 2
  1132.6705 2 2
  1133.2866 2 2
  1134.1078 2 2
  1134.8181 2 2
  1136.6575 2 2
  1161.2571 2 2
  1165.3918 2 2
  1170.7145 2 2
  1179.1544 2 2
  1181.7922 2 2
  1191.2651 2 2
  1200.2644 2 2
  1214.4940 2 2
  1233.0597 2 2
  1235.9570 2 2
  1237.7148 2 2
  1252.4552 2 2
  1260.4205 2 2
  1282.1492 2 2
  1337.3684 40 40
  1338.3687 30 30
  1339.3739 14 14
  1340.3702 5 5
  1340.9800 2 2
  1341.3800 2 2
  1359.3593 2 2
  1359.4117 2 2
  1360.3610 2 2
  1382.3706 2 2
  1383.3694 20 20
  1384.3760 15 15
  1385.3868 7 7
  1386.3824 4 4
  1387.3928 2 2
  1390.1798 2 2
  1390.2814 3 3
  1391.2906 3 3
  1392.2706 3 3
  1405.3535 12 12
  1406.3568 9 9
  1407.3533 5 5
  1408.3481 3 3
  1408.3892 2 2
  1421.3132 3 3
  1422.3251 3 3
  1423.2985 2 2
  1423.3217 2 2
  1427.3335 3 3
  1428.3319 3 3
  1428.3558 3 3
  1443.2958 3 3
  1444.3000 3 3
  1449.3656 2 2
  1467.3312 3 3
  1468.3271 2 2
//