1 | CCMSLIB00000425029 | HMDB | HMDB:HMDB0002364 Oleanolic acid | M-H | 455.71 | qTof | HMDB | 3 | mwang87 | 2023-04-04 02:27:12.0 | (C)CC%5BC%40%40%5D1(CC%5BC%40%5D1(C)C2%3DCC%5BC%40%5D2(%5BH%5D)%5BC%40%40%5D3(C)CC%5BC%40H%5D(O)C(C)(C)%5BC%40%5D3(%5BH%5D)CC%5BC%40%40%5D12C)C(O)%3DO&inchi=%20InChI%3D1S%2FC30H48O3%2Fc1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3%2C4)21(27)10-13-29(22%2C28)7%2Fh8%2C20-23%2C31H%2C9-18H2%2C1-7H3%2C(H%2C32%2C33)%2Ft20-%2C21-%2C22%2B%2C23-%2C27-%2C28%2B%2C29%2B%2C30-%2Fm0%2Fs1&width=350&height=250) |
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2 | CCMSLIB00000425030 | HMDB | HMDB:HMDB00099-156 L-Cystathionine | M+H | 223.07 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C(O)%3DO)C(O)%3DO&inchi=InChI%3D1S%2FC7H14N2O4S%2Fc8-4(6(10)11)1-2-14-3-5(9)7(12)13%2Fh4-5H%2C1-3%2C8-9H2%2C(H%2C10%2C11)(H%2C12%2C13)%2Ft4-%2C5-%2Fm0%2Fs1&width=350&height=250) |
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3 | CCMSLIB00000425031 | HMDB | HMDB:HMDB00021-38 Iodotyrosine | M+H | 307.98 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C(I)%3DC1)C(O)%3DO&inchi=InChI%3D1S%2FC9H10INO3%2Fc10-6-3-5(1-2-8(6)12)4-7(11)9(13)14%2Fh1-3%2C7%2C12H%2C4%2C11H2%2C(H%2C13%2C14)%2Ft7-%2Fm0%2Fs1&width=350&height=250) |
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4 | CCMSLIB00000425032 | HMDB | HMDB:HMDB00145-218 Estrone | M+H | 271.17 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %5BC%40%40%5D1(C)CC%5BC%40%5D1(%5BH%5D)C3%3DC(CC%5BC%40%40%5D21%5BH%5D)C%3DC(O)C%3DC3&inchi=InChI%3D1S%2FC18H22O2%2Fc1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20%2Fh3%2C5%2C10%2C14-16%2C19H%2C2%2C4%2C6-9H2%2C1H3%2Ft14-%2C15-%2C16%2B%2C18%2B%2Fm1%2Fs1&width=350&height=250) |
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5 | CCMSLIB00000425033 | HMDB | HMDB:HMDB00258-449 Sucrose | M+H | 343.12 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | (O%5BC%40H%5D2O%5BC%40H%5D(CO)%5BC%40%40H%5D(O)%5BC%40H%5D(O)%5BC%40H%5D2O)%5BC%40%40H%5D(O)%5BC%40%40H%5D1O&inchi=InChI%3D1S%2FC12H22O11%2Fc13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12%2Fh4-11%2C13-20H%2C1-3H2%2Ft4-%2C5-%2C6-%2C7-%2C8%2B%2C9-%2C10%2B%2C11-%2C12%2B%2Fm1%2Fs1&width=350&height=250) |
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6 | CCMSLIB00000425034 | HMDB | HMDB:HMDB00032-52 7-Dehydrocholesterol | M+H | 385.35 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | CCCC(C)C)%5BC%40%40%5D1(C)CC%5BC%40%40%5D1(%5BH%5D)C2%3DCC%3DC2C%5BC%40%40H%5D(O)CC%5BC%40%5D12C&inchi=InChI%3D1S%2FC27H44O%2Fc1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20%2C4)25(22)14-16-27(23%2C24)5%2Fh9-10%2C18-19%2C21%2C23-25%2C28H%2C6-8%2C11-17H2%2C1-5H3%2Ft19-%2C21%2B%2C23-%2C24%2B%2C25%2B%2C26%2B%2C27-%2Fm1%2Fs1&width=350&height=250) |
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7 | CCMSLIB00000425035 | HMDB | HMDB:HMDB00536-758 Adenylsuccinic acid | M+H | 464.08 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | (O)%3DO)O%5BC%40H%5D(%5BC%40%40H%5D1O)N1C%3DNC2%3DC1N%3DCN%3DC2NC(CC(O)%3DO)C(O)%3DO&inchi=InChI%3D1S%2FC14H18N5O11P%2Fc20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26%2C27)28%2Fh3-6%2C9-10%2C13%2C22-23H%2C1-2H2%2C(H%2C20%2C21)(H%2C24%2C25)(H%2C15%2C16%2C18)(H2%2C26%2C27%2C28)%2Ft5%3F%2C6-%2C9-%2C10-%2C13-%2Fm1%2Fs1&width=350&height=250) |
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8 | CCMSLIB00000425036 | HMDB | HMDB:HMDB00620-837 Glutaconic acid | M-H | 129.02 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C%5CC%3DC%5CC(O)%3DO&inchi=InChI%3D1S%2FC5H6O4%2Fc6-4(7)2-1-3-5(8)9%2Fh1-2H%2C3H2%2C(H%2C6%2C7)(H%2C8%2C9)%2Fb2-1%2B&width=350&height=250) |
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9 | CCMSLIB00000425037 | HMDB | HMDB:HMDB00700-976 Hydroxypropionic acid | M+H | 91.04 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %3DO&inchi=InChI%3D1S%2FC3H6O3%2Fc4-2-1-3(5)6%2Fh4H%2C1-2H2%2C(H%2C5%2C6)&width=350&height=250) |
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10 | CCMSLIB00000425038 | HMDB | HMDB:HMDB00705-984 Hexanoylcarnitine | M+H | 260.19 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | OC(CC(%5BO-%5D)%3DO)C%5BN%2B%5D(C)(C)C&inchi=InChI%3D1S%2FC13H25NO4%2Fc1-5-6-7-8-13(17)18-11(9-12(15)16)10-14(2%2C3)4%2Fh11H%2C5-10H2%2C1-4H3&width=350&height=250) |
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11 | CCMSLIB00000425039 | HMDB | HMDB:HMDB00805-1149 Pyrrolidonecarboxylic acid | M+H | 130.05 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C1CCC(%3DO)N1&inchi=InChI%3D1S%2FC5H7NO3%2Fc7-4-2-1-3(6-4)5(8)9%2Fh3H%2C1-2H2%2C(H%2C6%2C7)(H%2C8%2C9)&width=350&height=250) |
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12 | CCMSLIB00000425040 | HMDB | HMDB:HMDB00734-1039 Indoleacrylic acid | M+H | 188.07 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %5CC%3DC%5CC1%3DCC2%3DC(N1)C%3DCC%3DC2&inchi=InChI%3D1S%2FC11H9NO2%2Fc13-11(14)6-5-9-7-8-3-1-2-4-10(8)12-9%2Fh1-7%2C12H%2C(H%2C13%2C14)%2Fb6-5%2B&width=350&height=250) |
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13 | CCMSLIB00000425041 | HMDB | HMDB:HMDB00721-1015 Glycylproline | M+H | 173.09 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | N1CCCC1C(O)%3DO&inchi=InChI%3D1S%2FC7H12N2O3%2Fc8-4-6(10)9-3-1-2-5(9)7(11)12%2Fh5H%2C1-4%2C8H2%2C(H%2C11%2C12)&width=350&height=250) |
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14 | CCMSLIB00000425042 | HMDB | HMDB:HMDB01542-1637 N-Acetyllactosamine | M+H | 384.15 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | N%5BC%40H%5D1%5BC%40H%5D(O)O%5BC%40H%5D(CO)%5BC%40%40H%5D(O%5BC%40%40H%5D2O%5BC%40H%5D(CO)%5BC%40H%5D(O)%5BC%40H%5D(O)%5BC%40H%5D2O)%5BC%40%40H%5D1O&inchi=InChI%3D1S%2FC14H25NO11%2Fc1-4(18)15-7-9(20)12(6(3-17)24-13(7)23)26-14-11(22)10(21)8(19)5(2-16)25-14%2Fh5-14%2C16-17%2C19-23H%2C2-3H2%2C1H3%2C(H%2C15%2C18)%2Ft5-%2C6-%2C7-%2C8%2B%2C9-%2C10%2B%2C11-%2C12-%2C13-%2C14%2B%2Fm1%2Fs1&width=350&height=250) |
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15 | CCMSLIB00000425043 | HMDB | HMDB:HMDB01548-1649 D-Ribose 5-phosphate | M+H | 231.03 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | (O)%3DO)%5BC%40%40H%5D(O)%5BC%40H%5D1O&inchi=InChI%3D1S%2FC5H11O8P%2Fc6-3-2(1-12-14(9%2C10)11)13-5(8)4(3)7%2Fh2-8H%2C1H2%2C(H2%2C9%2C10%2C11)%2Ft2-%2C3-%2C4-%2C5%3F%2Fm1%2Fs1&width=350&height=250) |
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16 | CCMSLIB00000425044 | HMDB | HMDB:HMDB00699-972 1-Methylnicotinamide | M+H | 138.08 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C(N)%3DO&inchi=InChI%3D1S%2FC7H8N2O%2Fc1-9-4-2-3-6(5-9)7(8)10%2Fh2-5H%2C1H3%2C(H-%2C8%2C10)%2Fp%2B1&width=350&height=250) |
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17 | CCMSLIB00000425045 | HMDB | HMDB:HMDB03331-2245 1-Methyladenosine | M+H | 282.12 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %5BC%40%40H%5D(O)%5BC%40H%5D2O)C1%3DN&inchi=InChI%3D1S%2FC11H15N5O4%2Fc1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11%2Fh3-5%2C7-8%2C11-12%2C17-19H%2C2H2%2C1H3%2Ft5-%2C7-%2C8-%2C11-%2Fm1%2Fs1&width=350&height=250) |
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18 | CCMSLIB00000425046 | HMDB | HMDB:HMDB00256-443 Squalene | M+H | 411.40 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %3DCCC%5CC(C)%3DC%2FCC%5CC(C)%3DC%5CCC%5CC%3DC(%2FC)CC%5CC%3DC(%2FC)CCC%3DC(C)C&inchi=InChI%3D1S%2FC30H50%2Fc1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4%2Fh15-18%2C23-24H%2C9-14%2C19-22H2%2C1-8H3%2Fb27-17%2B%2C28-18%2B%2C29-23-%2C30-24%2B&width=350&height=250) |
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19 | CCMSLIB00000425047 | HMDB | HMDB:HMDB00139-213 Glyceric acid | M-H | 105.02 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C(O)%3DO&inchi=InChI%3D1S%2FC3H6O4%2Fc4-1-2(5)3(6)7%2Fh2%2C4-5H%2C1H2%2C(H%2C6%2C7)%2Ft2-%2Fm1%2Fs1&width=350&height=250) |
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20 | CCMSLIB00000425048 | HMDB | HMDB:HMDB00701-979 Hexanoylglycine | M+H | 174.11 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | NCC(O)%3DO&inchi=InChI%3D1S%2FC8H15NO3%2Fc1-2-3-4-5-7(10)9-6-8(11)12%2Fh2-6H2%2C1H3%2C(H%2C9%2C10)(H%2C11%2C12)&width=350&height=250) |
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21 | CCMSLIB00000425049 | HMDB | HMDB:HMDB00630-860 Cytosine | M+H | 112.05 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | N1&inchi=InChI%3D1S%2FC4H5N3O%2Fc5-3-1-2-6-4(8)7-3%2Fh1-2H%2C(H3%2C5%2C6%2C7%2C8)&width=350&height=250) |
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22 | CCMSLIB00000425050 | HMDB | HMDB:HMDB00053-84 Androstenedione | M+H | 287.20 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %5BC%40%40%5D1(C)CC%5BC%40%40%5D1(%5BH%5D)%5BC%40%40%5D2(%5BH%5D)CCC2%3DCC(%3DO)CC%5BC%40%5D12C&inchi=InChI%3D1S%2FC19H26O2%2Fc1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15%2C2)10-8-16(14)18%2Fh11%2C14-16H%2C3-10H2%2C1-2H3%2Ft14-%2C15-%2C16-%2C18-%2C19-%2Fm0%2Fs1&width=350&height=250) |
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23 | CCMSLIB00000425051 | HMDB | HMDB:HMDB00896-1267 Taurodeoxycholic acid | M+H | 500.31 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %5BC%40%5D3(%5BH%5D)CC%5BC%40%5D4(%5BH%5D)C%5BC%40H%5D(O)CC%5BC%40%5D4(C)%5BC%40%40%5D3(%5BH%5D)C%5BC%40H%5D(O)%5BC%40%5D12C)%5BC%40H%5D(C)CCC(%3DO)NCCS(O)(%3DO)%3DO&inchi=InChI%3D1S%2FC26H45NO6S%2Fc1-16(4-9-24(30)27-12-13-34(31%2C32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17%2C2)22(19)15-23(29)26(20%2C21)3%2Fh16-23%2C28-29H%2C4-15H2%2C1-3H3%2C(H%2C27%2C30)(H%2C31%2C32%2C33)%2Ft16-%2C17-%2C18-%2C19%2B%2C20-%2C21%2B%2C22%2B%2C23%2B%2C25%2B%2C26-%2Fm1%2Fs1&width=350&height=250) |
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24 | CCMSLIB00000425052 | HMDB | HMDB:HMDB01644-1668 D-Xylulose | M+H | 151.06 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %5BC%40H%5D(O)C(%3DO)CO&inchi=InChI%3D1S%2FC5H10O5%2Fc6-1-3(8)5(10)4(9)2-7%2Fh3%2C5-8%2C10H%2C1-2H2%2Ft3-%2C5%2B%2Fm1%2Fs1&width=350&height=250) |
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25 | CCMSLIB00000425053 | HMDB | HMDB:HMDB00118-170 Homovanillic acid | M-H | 181.05 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %3DO)%3DCC%3DC1O&inchi=InChI%3D1S%2FC9H10O4%2Fc1-13-8-4-6(5-9(11)12)2-3-7(8)10%2Fh2-4%2C10H%2C5H2%2C1H3%2C(H%2C11%2C12)&width=350&height=250) |
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26 | CCMSLIB00000425054 | HMDB | HMDB:HMDB00238-402 Sepiapterin | M+H | 238.09 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C(%3DO)C1%3DNC2%3DC(NC1)NC(N)%3DNC2%3DO&inchi=InChI%3D1S%2FC9H11N5O3%2Fc1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7%2Fh3%2C15H%2C2H2%2C1H3%2C(H4%2C10%2C11%2C13%2C14%2C17)%2Ft3-%2Fm0%2Fs1&width=350&height=250) |
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27 | CCMSLIB00000425055 | HMDB | HMDB:HMDB01888-1789 N,N-Dimethylformamide | M+H | 74.06 | Quattro_QQQ:10eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C%3DO&inchi=InChI%3D1S%2FC3H7NO%2Fc1-4(2)3-5%2Fh3H%2C1-2H3&width=350&height=250) |
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28 | CCMSLIB00000425056 | HMDB | HMDB:HMDB00857-1207 Pimelic acid | M-H | 159.07 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | CCCCCC(O)%3DO&inchi=InChI%3D1S%2FC7H12O4%2Fc8-6(9)4-2-1-3-5-7(10)11%2Fh1-5H2%2C(H%2C8%2C9)(H%2C10%2C11)&width=350&height=250) |
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29 | CCMSLIB00000425057 | HMDB | HMDB:HMDB00755-1085 Hydroxyphenyllactic acid | M+H | 183.07 | Quattro_QQQ:40eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | C%3DC1)C(O)%3DO&inchi=InChI%3D1S%2FC9H10O4%2Fc10-7-3-1-6(2-4-7)5-8(11)9(12)13%2Fh1-4%2C8%2C10-11H%2C5H2%2C(H%2C12%2C13)&width=350&height=250) |
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30 | CCMSLIB00000425058 | HMDB | HMDB:HMDB00679-943 Homocitrulline | M+H | 190.12 | Quattro_QQQ:25eV | HMDB | 3 | mwang87 | 2015-02-20 17:07:30.0 | %3DO)C(O)%3DO&inchi=InChI%3D1S%2FC7H15N3O3%2Fc8-5(6(11)12)3-1-2-4-10-7(9)13%2Fh5H%2C1-4%2C8H2%2C(H%2C11%2C12)(H3%2C9%2C10%2C13)%2Ft5-%2Fm0%2Fs1&width=350&height=250) |
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