Validation Log 2025-12-15 00:19:10.763712 mwtab Python Library Version: 2.0.0 Source: https://www.metabolomicsworkbench.org/rest/study/analysis_id/AN003422/mwtab/json Study ID: ST002094 Analysis ID: AN003422 File format: json Status: Contains Validation Issues Number of Issues: 21 Number of Warnings: 14 Number of Value Errors: 16 Number of Consistency Errors: 0 Number of Format Errors: 5 Issue Log: Error: The value, "Male and female", in ["SUBJECT"]["GENDER"] should be one of "Male", "Female", "Male, Female", "Hermaphrodite", or "N/A". Ignore this when more complicated descriptions are required. Error: An empty value or a null value was detected in ["MS"]["MS_COMMENTS"]. Either a legitimate value should be provided for this key, or it should be removed altogether. Error: The required property, "FLOW_GRADIENT", in ["CHROMATOGRAPHY"] is missing. Error: The required property, "FLOW_RATE", in ["CHROMATOGRAPHY"] is missing. Error: The required property, "COLUMN_TEMPERATURE", in ["CHROMATOGRAPHY"] is missing. Error: The required property, "SOLVENT_A", in ["CHROMATOGRAPHY"] is missing. Error: The required property, "SOLVENT_B", in ["CHROMATOGRAPHY"] is missing. Warning: The "MS1 Composite Spectrum" column at position 11 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "composite_mass_spectrum". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "Formula" column at position 13 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "formula", and some of the values in the column do not match the expected type or format for that column. The non-matching values are: 7 C12 H23 N2 O9 P S 10 C36 H45 N O13 14 C18 H16 N O4 S2 15 C21 H43 Cl O4 16 C22 H23 Cl O3 17 C23 H47 Cl O3 S 18 C23 H5 Cl N3 19 C25 H35 Cl N17 O4 20 C28 H31 Cl2 N O2 23 C3 H N O S3 25 C33 H44 Cl2 N O12 28 C6 H2 N O9 S 29 C8 H16 O S3 30 C8 H16 O S3 31 C9 H20 O S3 38 C25 H38 Cl N O5 43 C12 H15 N2 O3 P S 50 C14 H11 F3 N2 O S 60 C5 H O6 S 62 C9 H N O2 67 C9 H17 N O5 75 C13 H O5 S2 80 C12 H23 N O 92 C5 H7 N O3 95 C23 H4 N O25 S 96 C4 H4 O S4 101 C12 H15 N2 O3 P S 102 C7 H7 N O2 S 109 C9 H7 Cl N2 111 C10 H12 Br Cl2 O3 P S 117 C3 H2 Cl O 118 C38 H37 N S2 129 C24 H37 Cl N3 O3 130 C35 H35 N S2 134 C8 H11 N O4 S 138 C14 H13 Cl2 N O 141 C12 H23 N2 O9 P S 148 C15 H3 N O2 S2 150 C23 H8 N S3 151 C32 H11 Cl N O4 153 C6 H8 Cl O3 S 167 C21 H6 N O2 S3 169 C23 H25 Cl N7 O 170 C3 H2 Cl O 183 C9 H7 N O 185 C23 H27 F N4 O2 201 C12 H20 Cl3 N O11 203 C13 H2 N O S2 204 C24 H27 Cl O3 205 C39 H43 N O2 S3 206 C41 H11 Cl N2 O 207 C6 H5 Cl S 209 C7 H3 N S 213 C15 H21 N O4 223 C9 H7 N O2 224 C9 H9 N O2 231 C5 H7 Cl2 N O3 232 C6 H13 N O11 S2 240 C15 H9 Cl2 N O4 244 C5 H11 N O4 S 254 C6 H O8 S 255 C6 H4 Cl O S3 259 C10 H9 N O3 274 C6 H7 N O3 S 279 C36 H63 N O5 282 C14 H N S2 284 C21 H6 N O2 S3 285 C25 H41 Cl N7 286 C26 H45 N4 O S3 287 C35 H12 Cl N14 O7 S2 289 C38 H84 Cl N19 O5 290 C46 H98 Cl N4 O5 291 C5 H13 Cl N O5 S2 292 C9 H11 Cl O3 294 C4 H7 N O2 309 C12 H10 O S2 314 C15 H5 Cl N5 O S 344 C23 H4 N O25 S 345 C24 H5 Cl N6 O16 S 347 C31 H43 N O S 348 C49 H22 Cl S 349 C17 H23 N O4 S 356 C25 H37 N O8 S 370 C6 H7 N O4 S 371 C15 H11 Cl O 377 C11 H11 Cl2 N O2 380 C10 H20 O S4 382 C16 H3 N O2 S3 384 C20 H26 Cl3 N S3 385 C21 H15 Cl3 N O4 S2 387 C23 H N2 O S 390 C31 H20 Cl N8 S2 391 C32 H23 N8 O S 392 C36 H43 Cl3 N O8 394 C5 H O6 S 395 C6 H6 Cl N3 O2 401 C8 H10 Cl N5 402 C23 H28 N8 O S 403 C8 H13 N O5 406 C9 H17 N O3 424 C23 H27 F N4 O3 427 C14 H3 N S3 429 C15 H3 N4 O S3 432 C21 H Cl N O13 S5 434 C48 H38 Cl2 N O2 S2 435 C50 H35 Cl N5 S2 436 C53 H41 Cl N5 S3 437 C6 H6 N4 O S4 474 C13 H13 N O5 S 476 C17 H7 N O4 S2 477 C18 H2 Cl2 N O14 S5 480 C20 H9 N O S 481 C21 H3 Cl O18 S5 482 C28 H9 N O7 483 C3 H6 Cl2 N O 485 C50 H88 Cl N7 O2 487 C6 H7 N O5 S 489 C7 H8 N O4 S 490 C8 H10 N O4 491 C9 H16 N3 O S2 522 C6 H7 N O4 S 525 C9 H7 N O2 527 C6 H5 F O4 538 C10 H19 Cl N16 542 C22 H5 Cl N3 O19 545 C25 H17 N2 O S 547 C30 H18 Cl N8 O25 S 553 C47 H29 Cl N5 S 557 C12 H17 N O6 563 C10 H8 F3 N O3 564 C12 H11 Cl2 N O4 570 C21 H21 N O4 591 C9 H11 N O6 606 C10 H Cl N3 O3 S 609 C21 H40 Cl N O3 S4 612 C35 H35 N S2 613 C36 H40 N4 O S4 615 C40 H27 N5 O S2 618 C6 H4 Cl O S3 630 C22 H37 N O5 632 C11 H17 N O8 634 C15 H23 Br O 653 C6 H13 N O4 S 655 C10 H11 N O5 656 C9 H11 N O2 671 C7 H5 Bi O4 673 C14 H2 O S5 674 C14 H4 N O S2 675 C18 H Cl N O11 S5 676 C18 H Cl N3 677 C24 H49 Cl N O4 S2 679 C26 H39 Cl O4 680 C32 H23 N8 O S 681 C4 H9 Cl2 N O5 683 C46 H64 N4 O S3 684 C46 H86 O S4 685 C5 H7 Cl2 N O3 687 C9 H11 Cl O3 732 C9 H9 N O 736 C12 H23 N2 O9 P S 748 C12 H10 Cl N O12 S4 749 C12 H5 N O7 S 750 C12 H9 N2 O S3 751 C13 H4 N4 O S 752 C15 H5 N S3 753 C16 H N O8 S 755 C16 H3 N O2 S3 756 C17 H7 Cl O18 757 C18 H O S2 758 C19 H N2 O4 759 C20 H13 Cl N2 O20 S2 760 C21 H8 Cl3 N O7 764 C3 H2 Cl O 765 C3 H8 O S 770 C35 H35 N O S2 771 C36 H35 N O2 S2 773 C5 H6 Cl O4 775 C8 H10 Cl O S3 777 C8 H3 N O7 S2 779 C22 H15 Cl2 F N4 O2 781 C6 H13 N O3 S 782 C28 H33 N O7 787 C16 H11 Cl2 N O4 796 C7 H17 O2 P S3 818 C25 H37 N O5 835 C14 H19 Cl N4 O S4 839 C15 H3 N S2 840 C16 H37 Cl N8 841 C17 H18 Cl2 N2 O S5 845 C17 H7 Cl O18 846 C18 H Cl O3 847 C19 H14 Cl3 N S5 852 C33 H18 Cl N16 O11 S3 853 C34 H31 N O8 S 857 C50 H87 N O14 S2 858 C54 H37 Cl N12 S2 859 C6 H5 Cl S 860 C7 H13 Cl N O9 S3 864 C8 H11 Cl2 N O 871 C H4 O3 S 876 C23 H39 N O6 877 C21 H14 F N3 O2 880 C12 H13 N O2 886 C29 H51 N O7 S 912 C10 H9 N O4 918 C8 H5 Cl N2 O4 S 921 C16 H31 I O2 923 C6 H7 N O2 924 C9 H7 N O2 937 C12 H2 N O2 S5 938 C13 H19 N O6 940 C15 H6 N O2 S2 942 C16 H3 N S2 943 C16 H33 Cl N2 S3 947 C20 H N2 O5 S 948 C20 H23 Cl3 N O4 S2 950 C22 H9 N O8 S 954 C31 H27 N O3 S3 958 C36 H37 N O S2 964 C48 H50 N O6 S2 965 C5 H13 N O2 S2 977 C16 H19 Br N2 984 C27 H41 N O5 S 987 C4 H9 N O4 S 996 C9 H11 N O3 1002 C13 H11 Cl N2 O4 S 1003 C2 H7 N O3 S 1010 C27 H43 N O7 1013 C7 H11 N O4 1040 C10 H7 N O3 1047 C9 H11 Cl N4 O2 1056 C11 H24 Cl N4 O5 S5 1059 C14 H N S2 1060 C15 H N O5 1064 C15 H4 N2 O S3 1065 C15 H7 N S4 1066 C16 H17 Cl N5 O11 S5 1067 C17 H N O8 S 1070 C17 H5 N O3 S3 1073 C21 H6 N O S3 1077 C29 H22 Cl N4 O29 S 1079 C3 H2 Cl O 1081 C32 H51 N O13 1082 C34 H27 N O14 1083 C35 H10 Cl N2 O5 S5 1084 C35 H69 N O6 S 1086 C38 H35 O S4 1094 C7 H7 Cl N5 O 1095 C8 H17 N O6 S 1107 C23 H31 F O6 1118 C13 H21 Cl N2 1128 C21 H26 N2 O S2 1135 C17 H18 N2 O S 1172 C10 H9 N O5 1186 C8 H7 Cl N4 S 1187 C8 H7 Cl N4 S 1188 C23 H31 F O6 1197 C5 H11 N O4 S 1199 C23 H27 N O6 1204 C13 H Cl2 N O4 1205 C13 H N S3 1209 C15 H N O5 1210 C15 H N O7 S 1212 C16 H N O8 S 1213 C16 H5 N S2 1215 C17 H4 N O20 S2 1216 C17 H5 Cl O3 S 1218 C20 H2 Cl N2 O2 S 1220 C20 H7 N O4 1222 C21 H33 N O6 S 1224 C22 H15 Cl2 N O4 1225 C22 H3 N O4 S3 1232 C29 N O6 S 1233 C3 H2 Cl O 1235 C31 H29 Cl2 N O3 1238 C32 H24 Cl N3 O2 1239 C33 H69 Cl N O3 1240 C34 H67 N O6 S 1242 C35 H35 N O S2 1243 C35 H39 O S5 1245 C38 H3 Cl2 N2 O S 1246 C4 H6 N3 O S4 1248 C41 H25 Cl N2 O3 1250 C47 H22 Cl N7 S 1252 C5 H7 Cl2 N O3 1254 C58 H8 Cl N9 O3 S 1255 C6 H2 Cl O2 S5 1256 C6 H4 Cl O S3 1258 C6 H9 Cl2 N S 1259 C7 H3 N O6 S 1261 C8 H3 Cl N2 O2 1262 C8 H5 Cl2 N2 O S2 1263 C8 H6 N2 O S2 1267 C10 H7 Cl2 N O 1268 C29 H33 N O10 1271 C22 H19 N O6 1274 C23 H31 F O5 1296 C8 H9 N O2 1298 C25 H37 N O8 S 1299 C23 H39 N O6 1301 C7 H17 O2 P S3 1310 C6 H13 O7 P S 1311 C10 H13 Cl2 F N2 O2 S2 1315 C15 H15 F N4 O 1357 C10 H11 N O5 1362 C26 H43 N O6 1366 C9 H7 N O2 1381 C26 H32 Cl N3 O7 S 1382 C5 H11 N O4 S 1384 C23 H23 N O6 1385 C11 H9 N O3 1392 C10 H20 O S4 1393 C10 H9 Cl N2 O S 1394 C11 H Cl3 N4 O8 S4 1395 C11 H Cl3 O7 S 1396 C12 H12 Cl N 1401 C15 H Cl N O9 S5 1402 C15 H N O5 1404 C15 H4 N O2 S3 1406 C16 H N2 O4 S 1408 C16 H3 N O3 S3 1409 C16 H3 N S2 1410 C40 H77 N O12 S 1411 C17 H2 Cl S2 1413 C17 H35 N O15 S 1414 C19 H N2 O4 1415 C19 H17 Cl3 N O8 1416 C19 H18 N O11 1418 C20 H4 N O22 S2 1420 C22 H10 N O6 1421 C22 H19 Cl N2 O3 1424 C25 H55 Cl N4 O4 S3 1429 C3 Cl3 N S 1430 C3 H4 Cl N3 1434 C32 H9 N O2 S 1436 C34 H48 N O11 S 1438 C35 H33 N O S2 1439 C37 H N2 O27 S 1440 C37 H80 Cl N4 O 1441 C40 H83 N O4 1444 C42 H25 N24 O S2 1447 C46 H64 N4 O S3 1450 C6 H2 O S 1455 C8 H3 Cl N O2 1465 C18 H19 Cl N4 1469 C17 H23 N O4 S 1479 C27 H42 N O6 P 1480 C7 H9 N O2 1488 C16 H21 N O3 1490 C27 H39 Cl N2 O4 1494 C17 H17 N O6 1497 C6 H13 N O11 S2 1498 C7 H11 N O5 1499 C27 H35 N O10 1501 C21 H44 N O7 P 1502 C47 H74 N O8 P 1505 C5 H12 N O7 P 1519 C26 H45 N O6 S 1527 C15 H17 N O4 S 1531 C27 H37 F O6 1572 C25 H37 N O5 1584 C6 H11 O6 P S 1585 C6 H9 N O3 1598 C20 H29 Cl O2 1599 C9 H9 N O2 1600 C12 H23 N2 O9 P S 1602 C26 H45 N O6 S 1609 C9 H7 N O3 1615 C10 H14 N5 O7 P S 1617 C9 H11 Cl N4 O2 1625 C21 H29 F O6 1626 C19 H23 N O5 1640 C10 H N3 S 1645 C11 H7 Cl N8 O7 1646 C12 H2 N O5 S 1648 C12 H4 N O2 1649 C13 H O5 S2 1652 C13 H29 Cl N O3 1653 C14 H N2 S2 1654 C14 H2 N O S3 1657 C14 H31 Cl N3 O6 S2 1658 C14 H7 Cl N8 S 1661 C15 H40 Cl2 N10 O S4 1663 C16 H N O7 S 1664 C16 H4 N O4 S 1667 C17 H5 N O3 S3 1673 C19 H13 Cl3 N S 1674 C19 H15 Cl N5 O S2 1675 C19 H3 Cl N3 O 1679 C21 H9 N3 O S2 1688 C26 H16 Cl2 N2 O S 1698 C29 H22 Cl N4 O29 S 1700 C3 H8 N O S2 1708 C35 H26 Cl N2 1710 C36 H39 Cl2 N4 O S3 1711 C38 H27 N O10 1712 C38 H43 N4 O S3 1714 C4 H4 N3 O S3 1715 C4 H7 Cl N2 O6 S2 1716 C40 H58 N O16 S 1722 C49 H98 Cl N4 O7 1724 C5 H6 Cl O4 1725 C5 H8 N O5 1727 C50 H54 Cl N4 O8 1728 C54 H55 N15 O S2 1730 C57 H68 Cl N9 O2 1731 C6 H O4 S 1737 C8 H2 Cl N O3 S4 1740 C8 H5 N O3 1749 C10 H13 Cl N2 O 1763 C17 H19 N O4 1767 C6 H13 N O2 S 1768 C6 H13 N O2 S 1771 C10 H19 N O10 S2 1779 C19 H15 Cl N2 O2 1789 C8 H10 N O5 P S 1794 C7 H13 N O3 1796 C5 Fe N6 O 1798 C6 H11 N O4 1803 C12 H15 N2 O3 P S 1806 C8 H11 N O 1813 C26 H43 N O7 S 1815 C26 H45 N O6 S 1816 C5 H11 N O5 S 1817 C26 H45 N O7 S 1818 C26 H45 N O7 S 1874 C14 H25 N O11 1894 C15 H13 F O4 1899 C7 H7 N O3 1902 C8 H5 Cl N2 O4 S 1910 C9 H7 N O2 1911 C9 H7 N O2 1933 C10 H14 N5 O7 P S 1934 C5 H4 N4 O S 1937 C23 H27 F N4 O3 1948 C23 H27 F N4 O3 1949 C23 H27 F N4 O3 1964 C11 H11 Cl2 N O2 1966 C10 H O3 S2 1968 C10 H5 N3 O S5 1969 C11 H19 Cl O11 S2 1970 C11 H5 Cl N2 O2 S 1974 C12 H2 N O2 1975 C14 H N3 O4 S2 1979 C16 H Cl3 O13 S4 1980 C16 H5 Cl N2 S 1981 C17 H17 Cl N6 O 1982 C17 H2 Cl2 N O S5 1986 C17 H38 Cl N16 S3 1988 C18 H2 N O2 1989 C19 H N2 O13 1991 C19 H4 N2 O S2 1994 C20 H16 Cl2 N O4 1996 C21 H16 Cl N5 O S3 1998 C21 H8 N O6 2000 C22 H3 Cl N2 O4 2002 C23 H N2 S 2003 C23 H28 Cl2 N O27 2006 C23 H5 Cl O3 S3 2007 C24 H15 N O3 S3 2009 C24 H5 Cl N6 O16 S 2011 C26 H30 Cl3 N4 O S 2013 C26 H6 N O6 2015 C28 H S 2016 C28 H33 Cl N O2 S 2021 C29 H8 Cl N6 O4 2022 C29 H9 N O7 2023 C3 H11 N2 O S2 2025 C30 H47 Cl N2 O4 S 2026 C31 H24 Cl N O30 S 2027 C31 H33 Cl N O5 S 2030 C32 H27 N O3 S3 2033 C33 H35 Cl N3 O 2035 C35 H24 Cl O3 2038 C39 H69 Cl N2 O2 2039 C4 H12 N O S 2040 C4 H3 N2 O S4 2042 C4 H4 O S4 2043 C4 H5 Cl2 O S4 2052 C45 H79 N O S2 2053 C45 H81 N O S3 2055 C49 H68 N S2 2056 C5 H O6 S 2057 C5 H O6 S 2059 C5 N O3 2060 C50 H27 N O2 2062 C6 H O4 S 2063 C6 H O4 S 2065 C6 H6 N O3 2066 C6 H8 Cl O3 S 2071 C7 H9 Cl N O S3 2075 C9 H7 N S2 2077 C9 H8 N O4 S 2079 C13 H15 N O5 2098 C11 H13 N O4 2108 C17 H33 N O10 S3 2111 C23 H28 Cl N3 O5 S 2113 C25 H30 F N3 O9 2115 C17 H17 N O5 2118 C9 H7 N O 2120 C8 H5 N O2 2121 C15 H25 Br2 Cl O2 2129 C9 H11 N O4 S2 2139 C9 H15 N O3 2148 C23 H39 N O6 2153 C6 H5 N O2 2154 C8 H11 N O 2158 C11 H17 N O6 2159 C16 H23 N O3 2160 C11 H15 N O3 2163 C50 H74 N O10 P 2164 C41 H82 N O9 P 2170 C12 H13 N O2 2178 C2 H4 O S 2183 C8 H7 N O5 2190 C25 H21 Cl N2 O 2196 C27 H43 N O7 2203 C7 H9 N O3 2216 C16 H22 O Si2 2217 C16 H22 O Si2 2218 C15 H15 N O4 2241 C18 H31 N O4 2321 C10 H11 Cl N2 O4 2322 C7 H9 N O5 2323 C8 H11 N O6 2347 C14 H13 Cl2 N O 2348 C10 H11 N O5 2349 C7 H13 N O5 2353 C10 H5 Cl O2 2381 C7 H7 N O3 2388 C3 H7 N O4 S 2389 C10 H9 N O4 2391 C15 H23 N O8 2399 C10 H11 N O5 2402 C9 H7 N O2 2403 C9 H7 N O2 2404 C9 H7 N O2 2405 C24 H37 N O9 2406 C24 H37 N O9 2407 C24 H37 N O9 2408 C24 H37 N O9 2411 C12 H23 N O6 S2 2413 C9 H9 N O2 2414 C9 H9 N O2 2419 C12 H10 O S2 2420 C12 H10 O S2 2432 C6 H5 F O4 2433 C19 H19 Cl N2 O 2456 C5 H4 N4 O S 2484 C13 H21 N O7 2485 C25 H43 N O18 2486 C12 H23 N O9 2487 C4 H5 N O4 S 2497 C15 H13 N O3 2523 C28 H37 Cl O7 2524 C18 H24 F N3 O3 S 2529 C21 H27 Br O3 2530 C49 H69 Cl O14 2536 C10 H N O3 S 2537 C10 H10 Cl N O4 2542 C10 H2 N O6 S5 2544 C10 H4 N O S4 2545 C10 H4 N3 O S3 2546 C10 H5 N3 O S5 2547 C11 H11 N O S 2549 C11 H17 N S3 2550 C11 H2 Cl N2 O2 2552 C11 H7 Cl N4 S3 2554 C12 H17 N2 O S 2555 C12 H4 N O6 S 2558 C13 H N O2 S3 2560 C13 H25 Cl N9 O3 S 2561 C13 H5 N O6 S5 2563 C14 H2 N O7 S 2566 C14 H3 N O2 S3 2567 C14 H3 N S3 2569 C14 H9 Cl N7 O6 S4 2570 C15 H10 Cl N O7 S3 2574 C15 H2 Cl N3 O3 S 2575 C15 H2 N O4 2576 C15 H29 Cl O12 2578 C15 H4 Cl N4 S3 2579 C15 H8 N O12 S5 2580 C15 H9 Cl N O6 2586 C16 H8 N O3 2587 C17 H N2 O S 2590 C17 H2 N2 O S3 2591 C17 H29 N O6 S3 2592 C17 H3 N O S3 2593 C17 H36 N13 O S 2594 C17 H6 N O5 2596 C17 H7 Cl O18 2598 C18 H Cl N3 O4 S5 2600 C18 H13 Cl N3 O 2602 C18 H2 O S 2603 C18 H21 N8 O S4 2604 C18 H28 Cl3 N O4 2605 C18 H3 N O4 2606 C18 H3 N4 O S3 2610 C18 H4 N O6 2612 C18 H7 Cl N O20 S 2613 C19 H N O7 2614 C19 H N O8 S 2615 C19 H N2 O4 2619 C19 H6 Cl N3 O7 S 2620 C20 Cl O5 2621 C20 H N S 2623 C20 H3 Cl N2 O12 2624 C20 H3 Cl O 2627 C20 H32 N O S3 2628 C20 H35 Cl N2 O19 S5 2629 C20 H5 N O7 2632 C21 H15 Cl N5 O14 2636 C21 H29 Cl2 N O2 S2 2639 C22 H Cl N3 O19 S5 2640 C22 H11 N O11 2642 C22 H20 N2 O S5 2643 C22 H21 N2 O S 2644 C23 H N O S 2645 C23 H N2 O S 2650 C23 H40 Cl N O7 S4 2653 C24 H18 Cl N4 O4 2654 C24 H26 Cl N6 O5 S 2657 C24 H51 N O4 2659 C48 H91 N O12 S 2664 C25 H45 N2 O S5 2665 C25 H55 Cl N6 O2 S4 2669 C26 H33 Cl O7 2674 C27 H29 Cl N16 O2 2676 C27 H39 Cl N3 O3 2679 C27 H43 Cl N6 2682 C28 H S 2683 C28 H2 Cl S 2685 C29 H11 N O2 S2 2693 C29 H52 Cl N O S 2694 C29 H53 Cl N6 O S3 2696 C3 H N O2 S3 2698 C3 H2 Cl O 2699 C3 H2 N4 O S2 2702 C30 H29 N O11 S 2704 C30 H41 Cl N2 S3 2707 C31 H N O28 2708 C31 H12 Cl N13 O23 S 2714 C31 H7 Cl O5 2716 C32 H23 Cl N8 O 2717 C32 H23 N8 O S 2718 C32 H26 Cl N O3 2722 C32 H41 Cl O4 2728 C33 H47 N S4 2729 C33 H52 N5 O S3 2733 C34 H30 Cl N O7 2735 C34 H50 Cl N O 2736 C35 H O3 S2 2740 C35 H44 N S 2741 C35 H56 N5 O S3 2742 C35 H56 N5 O S3 2743 C35 H63 Cl N O3 2750 C37 H35 N O4 S2 2752 C37 H75 Cl N8 O5 2753 C38 H17 Cl N7 O S 2758 C39 H21 Cl N8 2761 C39 H44 Cl N4 O2 S 2763 C39 H48 N O3 S 2766 C4 H2 Cl N3 S3 2769 C4 H5 Cl2 O S4 2770 C4 H5 Cl3 N O 2771 C4 H6 N O6 S 2772 C4 H9 Cl2 N O5 S 2779 C40 H9 N4 O S3 2781 C41 H26 Cl N4 O3 2796 C44 H35 N O S3 2798 C44 H52 Cl N6 2801 C44 H75 N O6 2804 C45 H81 N O2 S3 2812 C49 H66 N4 O S 2813 C5 H Cl2 O5 S 2814 C5 H O6 S 2815 C5 H13 N O5 S2 2816 C5 H3 Cl O3 2817 C5 H6 Cl N6 O3 S 2820 C5 H6 N4 O S4 2822 C50 H42 Cl2 N S3 2834 C6 H4 N O4 S3 2835 C6 H5 Cl S 2836 C6 H8 Cl N3 S2 2838 C7 H12 N2 O S2 2840 C7 H16 Cl N4 O S3 2841 C7 H2 Cl N2 S3 2844 C7 H5 Cl N O3 S 2845 C7 H6 Cl O S3 2848 C8 H2 Cl N2 O4 S3 2850 C8 H7 O S3 2852 C9 H O12 S2 2853 C9 H13 N S3 2857 C9 H7 N O5 S 2871 C20 H31 N O2 S 2874 C6 H8 Cl N3 O4 S2 2876 C55 H70 Mg N4 O6 2881 C13 H15 Cl2 N O 2882 C22 H25 N O6 2886 C7 H10 Cl N3 2891 C23 H19 Cl F3 N O3 2898 C6 H10 Cl N5 2901 C24 H39 N O7 2916 C24 H31 N O9 2923 C11 H13 N O4 2931 C10 H13 N O4 2938 C16 H21 N O6 S 2947 C12 H15 N O5 S 2948 C10 H11 N O4 2953 C11 H13 F N2 O4 2956 C17 H16 F3 N O2 2964 C12 H16 Br Cl O 2977 C11 H21 N O11 S3 2978 C16 H31 N O10 S3 2980 C5 H7 N O S 2981 C25 H30 F N3 O9 2989 C16 H21 N O3 2990 C16 H27 N O12 2998 C9 H7 N O 3000 C13 H21 O3 P S 3006 C25 H25 N O2 3008 C20 H23 N O12 3025 C24 H39 N O5 S 3027 C4 H7 N O2 3028 C23 H37 N O6 S 3039 C15 H11 Cl2 N O5 3048 C39 H47 Cl O7 3059 C15 H17 Cl N2 3060 C H4 O4 S 3062 C24 H41 N O10 3065 C9 H11 N O5 3068 C8 H13 N O5 3069 C14 H23 N O11 3070 C9 H13 N O6 3074 C8 H11 N O2 3075 C14 H13 N O3 3076 C12 H13 N O5 3078 C9 H13 Cl N6 O2 3083 C47 H75 N O17 3085 C39 H43 F N2 O12 3105 C5 H12 N O7 P 3107 C8 H9 N O2 S 3118 C8 H15 N O2 S 3122 C9 H9 Cl2 N O 3123 C9 H12 N2 O S 3125 C22 H44 N O9 P 3131 C12 H13 Cl N4 O 3134 C17 H13 Cl N2 O4 3135 C32 H31 Br N2 O2 3156 C26 H45 N O7 S 3157 C26 H45 N O7 S 3158 C26 H45 N O7 S 3159 C26 H45 N O7 S 3160 C6 H Cl4 N O2 3163 C25 H31 N O9 3164 C8 H10 Cl N5 O3 S 3171 C8 H7 N O5 3174 C15 H15 Cl F3 N3 O 3177 C46 H77 N O17 3178 C46 H77 N O17 3182 C9 H8 Br N O4 S2 3187 C17 H27 N O7 3194 C15 H15 Cl N2 O4 S 3195 C21 H23 Cl N2 O10 S 3200 C17 H27 N O3 3203 C7 H9 N O3 3216 C12 H11 N O3 3243 C20 H15 N O5 3260 C20 H31 F O3 3283 C21 H17 N O6 3415 C19 H21 N O S 3416 C20 H13 Cl N2 3421 C6 H13 N O4 S 3422 C16 H12 Cl N O 3483 C14 H13 Cl2 N O 3485 C10 H11 N O5 3486 C9 H11 N O2 3488 C16 H31 Br O 3489 C4 H6 Cl F3 O 3490 C10 H5 Cl O2 3491 C10 H5 Cl O2 3492 C6 H7 Cl O5 3494 C8 H17 N O5 3512 C5 H9 N O4 3514 C10 H9 N O5 3556 C9 H6 Cl N O4 3565 C6 H11 N O5 3566 C19 H23 N O3 3567 C7 H9 N O4 3592 C7 H7 Br N2 S 3594 C20 H15 N O8 3596 C9 H7 N O2 3599 C24 H37 N O9 3602 C5 H11 N O S2 3603 C5 H11 N O S2 3610 C8 H9 N O4 3645 C6 H5 F O4 3648 C23 H29 Cl F N3 O5 3650 C9 H7 N O3 3654 C5 H12 N O7 P 3656 C8 H7 Cl N4 S 3658 C12 H22 N O12 P 3673 C23 H31 F O6 3675 C22 H22 F N3 O4 3676 C7 H5 N O3 3678 C11 H15 N4 O7 P S 3690 C10 H6 Cl N O3 3713 C19 H21 I O6 3737 C5 H11 N O4 S 3744 C10 H13 N3 O S 3748 C3 H6 F N O2 3752 C13 H13 Br F N5 O4 S2 3754 C11 H9 N O3 3768 C20 H34 Au O9 P S 3769 C55 H72 Mg N4 O6 3775 C28 H37 Cl O7 3777 C13 H10 I N O 3778 C11 H11 Cl2 N O2 3779 C11 H11 Cl2 N O2 3784 C69 H115 N O17 P2 3785 C15 H25 Br O 3793 C9 H13 Br N2 O2 3794 C15 H22 Br N O 3795 C10 H12 Br Cl2 O3 P S 3796 C12 H19 N O2 S2 3800 C10 H Cl2 N4 O2 3802 C10 H20 O S4 3803 C10 H28 Cl N12 O S3 3805 C10 H4 Cl2 N O3 S4 3806 C10 H4 N S 3810 C10 H9 Cl N3 S 3811 C11 H10 Cl O3 S2 3813 C11 H10 N5 O S 3817 C11 H2 Cl N2 O10 3818 C11 H2 Cl2 N O2 S2 3821 C11 H3 Cl3 N6 O S3 3822 C11 H3 N O2 S2 3823 C11 H3 N O4 S3 3826 C11 H7 Cl N O11 3829 C12 H13 Cl N2 O2 S4 3830 C12 H13 N S3 3833 C12 H2 Cl N4 3834 C12 H2 N O2 3835 C12 H2 N O2 S5 3838 C12 H3 N O5 S3 3845 C13 Cl N O3 3847 C13 H11 Cl N5 3857 C14 H12 N O 3860 C14 H3 N5 O S2 3861 C14 H35 Cl2 N15 O S 3862 C14 H4 Cl N3 O4 S3 3863 C14 H4 Cl N4 O3 S 3864 C14 H9 Cl N O 3865 C14 H9 Cl N O6 S2 3866 C15 H Cl S3 3867 C15 H N O6 S 3868 C15 H N S2 3869 C15 H N S2 3870 C15 H N3 O2 S 3875 C15 H31 Cl2 N O7 S2 3876 C15 H5 Cl N2 O S2 3877 C15 H6 N O 3879 C16 H17 Cl N11 O10 3882 C16 H21 N S 3884 C16 H3 N S2 3885 C16 H3 N S2 3888 C16 H9 Cl2 O S2 3889 C17 H N2 S2 3893 C17 H13 Cl N4 O2 S5 3894 C17 H14 Cl O 3895 C17 H14 N S 3897 C17 H21 Cl N5 O6 S4 3898 C17 H25 Cl N4 O13 S3 3901 C17 H5 N O7 3902 C18 H2 N O2 3903 C18 H21 Cl N2 O5 3904 C18 H25 Cl2 N15 O S3 3909 C19 H N S2 3910 C19 H11 N S2 3913 C19 H3 N O S 3914 C19 N O5 S 3915 C20 H Cl N O21 S3 3916 C20 H N S 3917 C20 H17 Cl N2 O3 S2 3919 C20 H18 N2 O S2 3920 C20 H2 N O7 S 3922 C20 H23 Cl N3 O3 S4 3925 C20 H4 N O23 S 3928 C21 H24 N S4 3930 C21 H6 N O5 S2 3933 C23 H N2 O3 3934 C23 H N2 O3 S 3941 C23 H4 N O25 S 3942 C23 H41 Cl2 N O7 S4 3943 C23 H46 Cl2 N7 O S 3956 C25 H35 Cl N4 O 3958 C25 H37 Cl N2 O10 3963 C26 H Cl3 N O6 S5 3964 C26 H N O4 S2 3966 C26 H28 Cl3 N O2 3971 C26 H47 Cl N20 O S4 3974 C26 H7 Cl N6 O4 3976 C27 H22 Cl O23 S3 3977 C27 H26 Cl N2 O S2 3983 C28 H N2 O17 3984 C28 H16 Cl N12 3992 C29 H O2 3994 C3 H N3 O3 S 3995 C3 H12 Cl N5 O2 3997 C3 H13 Cl N7 O2 4000 C3 H5 Cl N5 O2 S 4001 C3 H6 Cl2 N O 4004 C30 H17 Cl3 N3 O S 4010 C30 H51 Cl N2 O4 4014 C31 H29 Cl N4 O9 S5 4022 C32 H34 Cl N3 O2 S2 4025 C32 H60 N O S5 4028 C33 H25 Cl N3 O2 S 4039 C35 H12 Cl N14 O7 S2 4048 C37 H35 Cl N9 O2 4055 C38 H7 N O6 S5 4058 C39 H29 N O3 4060 C39 H5 Cl N2 O2 4062 C4 H Cl N O2 S 4063 C4 H Cl2 O9 S 4064 C4 H N3 O5 S 4066 C4 H10 N O S 4067 C4 H10 N O2 S 4068 C4 H11 O S 4069 C4 H14 N4 O S2 4072 C4 H4 Cl N3 4075 C4 H7 Cl3 N5 O S 4079 C40 H31 Cl N2 O3 4081 C40 H37 Cl N4 O2 S2 4085 C40 H48 N S3 4089 C42 H74 Cl N6 O 4098 C45 H57 Cl N5 O18 4108 C5 H10 N O2 S 4110 C5 H11 Cl N O7 S 4113 C5 H14 N S 4114 C5 H15 Cl N4 O4 4116 C5 H2 N O7 S 4118 C5 H3 Cl N O4 S2 4119 C5 H4 N O 4120 C5 H6 Cl O4 4121 C5 H7 Cl N O5 4123 C5 H9 Cl N2 O 4124 C50 H22 Cl N15 O2 4127 C54 H74 N O3 S5 4132 C6 H N2 O6 4133 C6 H O8 S 4135 C6 H13 Cl N8 O 4136 C6 H2 Cl O6 S 4137 C6 H2 Cl O6 S 4139 C6 H2 N O6 S 4141 C6 H3 Cl N2 O3 S5 4146 C6 H6 Cl N3 O2 4147 C6 H9 Cl S2 4148 C7 H10 Cl N3 O2 S2 4155 C7 H3 N5 O S 4156 C7 H5 Cl N4 O6 4157 C7 H5 Cl N5 O2 S 4161 C8 H10 O S2 4162 C8 H15 Cl N8 O3 4163 C8 H17 Cl N2 S2 4164 C8 H2 Cl O5 4167 C8 H5 N O3 4168 C9 H13 Cl2 N O5 S 4169 C9 H15 N O6 4170 C9 H16 Cl2 N3 O S 4177 C9 H3 N2 O S3 4178 C9 H4 Cl O4 4182 C10 H9 Cl4 N O2 S 4191 C24 H33 F O5 4192 C26 H27 Cl N4 O2 4200 Cl H O3 4201 C9 H10 Br Cl N2 O2 4204 C10 H13 Cl N2 O 4217 C6 H7 N O4 4218 C25 H32 Cl F O5 4219 C27 H36 Cl F O5 4224 C16 H21 N O5 4226 C7 H10 Cl N3 4236 C3 H7 N O5 S2 4238 C11 H15 Cl2 N O 4244 C3 H4 Cl N5 4248 C18 H21 N O9 4251 C29 H33 N O10 4261 C12 H21 N2 O3 P S 4266 C15 H19 N O8 4300 C7 H11 N O3 4305 C13 H13 Cl N2 O 4306 C12 H15 N O5 S 4319 C14 H21 N O3 4320 C12 H11 Cl N2 O5 S 4335 C11 H21 N O11 S3 4336 C11 H21 N O10 S2 4337 C12 H21 N O10 S2 4338 C12 H21 N O10 S2 4350 C7 H5 Cl2 N O4 S 4354 C8 H15 N O3 4355 C9 H9 N O3 4369 C9 H7 N O 4376 C27 H35 N O12 4380 C15 H25 Br2 Cl O2 4389 C20 H23 N O12 4390 C9 H17 N O3 4392 C22 H27 N O5 4395 C11 H15 N O4 4396 C6 H13 N O2 4401 C25 H33 N O7 4410 C3 H9 N O3 S2 4411 C10 H13 N O3 4416 C23 H37 N O6 S 4429 C6 H7 N O 4430 C6 H7 N O 4439 C15 H21 N O4 4440 C14 H16 Cl N3 O 4454 C13 H21 Cl N2 4455 C25 H36 N O6 4458 C H4 O4 S 4459 C10 H13 N O4 S 4462 C10 H11 N O6 4463 C17 H11 N O5 4468 C8 H15 N O6 4469 C12 H15 N O5 4471 C8 H9 N O 4472 C12 H17 N O5 4476 C25 H32 Cl N5 O2 4478 C9 H13 Cl N6 O2 4480 C6 H9 N O6 4484 C8 H9 N O2 4485 C8 H9 N O2 4490 C8 H11 N O6 S 4496 C8 H9 N O3 4502 C13 H17 N O6 S 4509 C9 H17 N O5 4511 C16 H13 N O3 4518 C22 H39 N O5 4524 C7 H17 O2 P S3 4527 C8 H9 N O2 S 4528 C8 H9 N O2 S 4539 C17 H19 N O5 4540 C10 H14 N O5 P 4542 C8 H11 N O 4543 C8 H11 N O 4544 C8 H11 N O 4549 C27 H35 N O9 4551 C9 H9 Cl2 N O 4554 C24 H46 N O9 P 4555 C46 H60 N O25 P3 4561 C12 H13 Cl N4 O 4567 C18 H17 Cl O6 4574 C23 H27 F N4 O2 4575 C27 H25 F2 N3 O S 4578 C18 H27 N O6 4580 C9 H9 N O4 4582 C4 H10 F O2 P 4583 C11 H17 N O8 4589 C5 H11 N O2 Se 4598 C12 H13 N O2 4599 C10 H9 Ag N4 O2 S 4600 C10 H9 Ag N4 O2 S 4602 C45 H73 N O16 4604 C15 H23 Br O 4609 C18 H13 N O4 4616 C26 H25 F O10 S 4617 C22 H27 F N4 O2 4622 C26 H45 N O9 S2 4623 C26 H45 N O7 S 4624 C26 H45 N O7 S 4625 C9 H13 Cl N2 O2 4631 C8 H13 N2 O3 P S 4632 C8 H13 N2 O3 P S 4640 C19 H19 Cl N2 O7 4642 C10 H13 Cl2 F N2 O2 S2 4643 C13 H21 Cl N4 O2 S 4644 C12 H12 Br N3 O S 4646 C18 H22 N2 O S 4656 C14 H19 N O7 4657 C8 H11 N O4 S 4669 C10 H17 N O6 4671 C12 H9 Cl2 N O3 4673 C12 H17 N O7 4677 C27 H43 N O7 Warning: The "Compound Name" column at position 5 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "name". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "KEGG ID" column at position 10 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "kegg_id". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "HMP ID" column at position 15 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "hmdb_id". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "LMP ID" column at position 16 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "lm_id". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "CAS Number" column at position 3 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "cas_number". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "ChEBI ID" column at position 4 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "chebi_id". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "Retention Time" column at position 8 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "retention_time". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "Ionization mode" column at position 6 in the ["MS_METABOLITE_DATA"]["Metabolites"] table, matches a standard column name, "ionization_mode". If this match was not in error, the column should be renamed to the standard name or a name that doesn't resemble the standard name. Warning: The "ChEBI ID" column at position 4 in the ["MS_METABOLITE_DATA"]["Metabolites"] table has all null values. Warning: The "Ionization mode" column at position 6 in the ["MS_METABOLITE_DATA"]["Metabolites"] table has all null values. Warning: The "HMP ID" column at position 15 in the ["MS_METABOLITE_DATA"]["Metabolites"] table may have incorrect values. 90% or more of the values are the same, but 10% or less are different. Warning: The "LMP ID" column at position 16 in the ["MS_METABOLITE_DATA"]["Metabolites"] table may have incorrect values. 90% or more of the values are the same, but 10% or less are different.