mz_00001 | 175.01 | |
| Hydroxidodioxidosulfidosulfate | HMDB0060293 | H2O3S2 | 113.94453531 | M+IsoProp+H | + | 175.009875 | 1 | InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4) | NA |
| Mesna | HMDB0003745 | C2H6O3S2 | 141.975835438 | M+CH3OH+H | + | 175.009324 | 4 | InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5) | -1.53 |
| Silicic acid | HMDB0031436 | H4O4Si | 95.987885149 | M+DMSO+H | + | 175.009105 | 5 | InChI=1S/H4O4Si/c1-5(2,3)4/h1-4H | NA |
| De-O-methylsterigmatocystin | HMDB0033657 | C17H10O6 | 310.047738052 | M+H+K | + | 175.009086 | 5 | InChI=1S/C17H10O6/c18-8-2-1-3-10-13(8)15(20)14-9(19)6-11-12(16(14)22-10)7-4-5-21-17(7)23-11/h1-7,17-19H | 2.72 |
| Aurantricholide B | HMDB0035230 | C17H10O6 | 310.047738052 | M+H+K | + | 175.009086 | 5 | InChI=1S/C17H10O6/c18-10-3-1-8(2-4-10)15-16-14(23-17(15)21)6-9-5-11(19)12(20)7-13(9)22-16/h1-7,18-20H | 3.05 |
mz_00002 | 238.19 | |
| Alpha-Terpineol | HMDB0004043 | C10H18O | 154.135765198 | M+IsoProp+Na+H | + | 238.190875 | 4 | InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 | 3.17 |
| (S)-alpha-Terpineol | HMDB0036086 | C10H18O | 154.135765198 | M+IsoProp+Na+H | + | 238.190875 | 4 | InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3/t9-/m0/s1 | 3.17 |
| Eucalyptol | HMDB0004472 | C10H18O | 154.1357652 | M+IsoProp+Na+H | + | 238.190875 | 4 | InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3 | 3.36 |
| Geraniol | HMDB0005812 | C10H18O | 154.1357652 | M+IsoProp+Na+H | + | 238.190875 | 4 | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- | 2.89 |
| trans-(-)-p-Menth-1-en-3-ol | HMDB0035861 | C10H18O | 154.135765198 | M+IsoProp+Na+H | + | 238.190875 | 4 | InChI=1S/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h6-7,9-11H,4-5H2,1-3H3/t9-,10+/m0/s1 | 2.64 |
mz_00003 | 420.16 | |
| N-Desmethyl-O-hydroxy rosiglitazone | HMDB0060836 | C17H17N3O4S | 359.093976737 | M+IsoProp+H | + | 420.159317 | 2 | InChI=1S/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23) | 2.33 |
| N-Desmethyl-p-hydroxyrosiglitazone | HMDB0060838 | C17H17N3O4S | 359.093976737 | M+IsoProp+H | + | 420.159317 | 2 | InChI=1S/C17H17N3O4S/c21-12-3-6-15(19-10-12)18-7-8-24-13-4-1-11(2-5-13)9-14-16(22)20-17(23)25-14/h1-6,10,14,21H,7-9H2,(H,18,19)(H,20,22,23) | 2.31 |
| Benzyl glycinate 4-methylbenzenesulfonate salt | HMDB0033374 | C16H19NO5S | 337.098393413 | M+2ACN+H | + | 420.158763 | 3 | InChI=1S/C9H11NO2.C7H8O3S/c10-6-9(11)12-7-8-4-2-1-3-5-8;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-7,10H2;2-5H,1H3,(H,8,9,10) | NA |
| Glutarylglycine | HMDB0000590 | C7H11NO5 | 189.063722467 | 2M+ACN+H | + | 420.161268 | 3 | InChI=1S/C7H11NO5/c9-5(8-4-7(12)13)2-1-3-6(10)11/h1-4H2,(H,8,9)(H,10,11)(H,12,13) | -0.82 |
| N-Acetylglutamic acid | HMDB0001138 | C7H11NO5 | 189.063722467 | 2M+ACN+H | + | 420.161268 | 3 | InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) | -0.67 |
mz_00004 | 780.32 | |
| Niazicinin A | HMDB0031947 | C17H23NO8 | 369.142366717 | 2M+ACN+H | + | 780.318556 | 2 | InChI=1S/C17H23NO8/c1-9-15(25-10(2)19)13(20)14(21)16(24-9)26-12-6-4-11(5-7-12)8-18-17(22)23-3/h4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,22) | 0.57 |
| Mulberrofuran T | HMDB0035940 | C44H44O9 | 716.298533006 | M+ACN+Na | + | 780.314298 | 7 | InChI=1S/C44H44O9/c1-22(2)6-10-29-34(46)15-13-31(42(29)51)43(52)40-32(28-12-9-27(45)21-36(28)48)16-24(5)17-33(40)41-37(49)18-26(19-38(41)50)39-20-25-8-14-35(47)30(44(25)53-39)11-7-23(3)4/h6-9,12-15,17-21,32-33,40,45-51H,10-11,16H2,1-5H3 | 5.95 |
| 2'-Hydroxy-3',4',5',7,8-pentamethoxyflavan | HMDB0033906 | C20H24O7 | 376.152203122 | 2M+3H2O+2H | + | 780.327526 | 10 | InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3 | 2.58 |
| trans-Grandmarin isovalerate | HMDB0039032 | C20H24O7 | 376.152203122 | 2M+3H2O+2H | + | 780.327526 | 10 | InChI=1S/C20H24O7/c1-10(2)8-15(22)26-19-17(23)16-13(27-20(19,3)4)9-12(24-5)11-6-7-14(21)25-18(11)16/h6-7,9-10,17,19,23H,8H2,1-5H3 | 2.89 |
| (1E,4Z,6a,8b,10a)-8-Angeloyloxy-10,15-dihydroxy-3-oxo-1,4,11(13)-germacratrien-12,6-olide | HMDB0032731 | C20H24O7 | 376.152203122 | 2M+3H2O+2H | + | 780.327526 | 10 | InChI=1S/C20H24O7/c1-5-11(2)18(23)27-16-9-20(4,25)7-6-14(22)13(10-21)8-15-17(16)12(3)19(24)26-15/h5-8,15-17,21,25H,3,9-10H2,1-2,4H3/b7-6-,11-5+,13-8- | 0.83 |
mz_00005 | 956.25 | |
| Pelargonidin 3-O-[b-D-Glucopyranosyl-(1->2)-[4-hydroxy-3-methoxy-(E)-cinnamoyl-(->6)]-b-D-glucopyranoside] 5-O-b-D-glucopyranoside | HMDB0035451 | C43H49O23 | 933.266462874 | M+Na | + | 956.255681 | 6 | InChI=1S/C43H48O23/c1-58-25-10-17(2-8-22(25)48)3-9-30(49)59-16-29-33(52)36(55)40(66-42-38(57)35(54)32(51)28(15-45)64-42)43(65-29)62-26-13-21-23(60-39(26)18-4-6-19(46)7-5-18)11-20(47)12-24(21)61-41-37(56)34(53)31(50)27(14-44)63-41/h2-13,27-29,31-38,40-45,50-57H,14-16H2,1H3,(H2-,46,47,48,49)/p+1 | 1.22 |
| Petanin | HMDB0038095 | C43H49O23 | 933.266462874 | M+Na | + | 956.255681 | 6 | InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1 | 1.58 |
| UNKNOWN | HMDB0153300 | C22H22O10 | 446.121296908 | 2M+ACN+Na | + | 956.258359 | 9 | NA | NA |
| Kaempferide 3-rhamnoside | HMDB0040803 | C22H22O10 | 446.121296924 | 2M+ACN+Na | + | 956.258359 | 9 | InChI=1S/C22H22O10/c1-9-16(25)18(27)19(28)22(30-9)32-21-17(26)15-13(24)7-11(23)8-14(15)31-20(21)10-3-5-12(29-2)6-4-10/h3-9,16,18-19,22-25,27-28H,1-2H3 | 1.45 |
| 2-(4-hydroxy-3-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one | HMDB0141944 | C22H22O10 | 446.121296908 | 2M+ACN+Na | + | 956.258359 | 9 | InChI=1S/C22H22O10/c1-29-17-6-10(2-5-13(17)24)15-8-14(25)12-4-3-11(7-16(12)31-15)30-22-21(28)20(27)19(26)18(9-23)32-22/h2-8,18-24,26-28H,9H2,1H3 | 0.81 |
mz_00006 | 1100.45 | |
| NPC | HMDB0060499 | C28H30N4O6 | 518.216534712 | 2M+ACN+Na | + | 1100.448834 | 1 | InChI=1S/C28H30N4O6/c1-3-17-18-11-16(38-27(35)31-9-7-15(29)8-10-31)5-6-22(18)30-24-19(17)13-32-23(24)12-21-20(25(32)33)14-37-26(34)28(21,36)4-2/h5-6,11-12,15,36H,3-4,7-10,13-14,29H2,1-2H3/t28-/m0/s1 | 2.40 |
| Cellulose triacetate | HMDB0032198 | C30H34Cl2N4O | 536.210967144 | 2M+3H2O+2H | + | 1100.445054 | 4 | InChI=1S/C30H34Cl2N4O/c31-21-17-24(32)29-27(18-21)36-26-12-7-5-10-23(26)30(29)34-15-8-2-1-3-13-28(37)33-16-14-20-19-35-25-11-6-4-9-22(20)25/h4,6,9,11,17-19,35H,1-3,5,7-8,10,12-16H2,(H,33,37)(H,34,36) | 7.37 |
| Lewis X trisaccharide | HMDB0006568 | C20H35NO15 | 529.200669455 | 2M+ACN+H | + | 1100.435162 | 13 | InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)35-17(8(3-22)21-7(2)25)18(9(26)4-23)36-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1 | -2.26 |
| O-6-deoxy-a-L-galactopyranosyl-(1->2)-O-b-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-D-Galactose | HMDB0002060 | C20H35NO15 | 529.200669455 | 2M+ACN+H | + | 1100.435162 | 13 | InChI=1S/C20H35NO15/c1-6-11(27)14(30)16(32)19(33-6)36-18-15(31)13(29)10(5-24)34-20(18)35-17(12(28)9(26)4-23)8(3-22)21-7(2)25/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13-,14+,15-,16-,17+,18+,19-,20-/m0/s1 | -2.25 |
| Lewis a trisaccharide | HMDB0006582 | C20H35NO15 | 529.200669455 | 2M+ACN+H | + | 1100.435162 | 13 | InChI=1S/C20H35NO15/c1-6-11(27)13(29)15(31)19(33-6)36-18(9(26)4-23)17(8(3-22)21-7(2)25)35-20-16(32)14(30)12(28)10(5-24)34-20/h3,6,8-20,23-24,26-32H,4-5H2,1-2H3,(H,21,25)/t6-,8-,9+,10+,11+,12-,13+,14-,15-,16+,17+,18+,19-,20-/m0/s1 | -2.27 |