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Tsugawa, H., Nakabayashi, R., Mori, T. et al
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Tsugawa, H., Nakabayashi, R., Mori, T. et al
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,6 @@ | ||
| t [min] flow rate [ml/min] A [%] B [%] | ||
| 0 0.3 99.5 0.5 | ||
| 0.1 0.3 99.5 0.5 | ||
| 10 0.3 20 80 | ||
| 10.1 0.4 0.5 99.5 | ||
| 12 0.4 0.5 99.5 |
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|---|---|---|
| @@ -0,0 +1,3 @@ | ||
| id url source comment authors name missing information mail | ||
| draft_01362 10.1038/s41592-019-0358-2 Tsugawa, H., Nakabayashi, R., Mori, T. et al dataset_37 Flowrate:0.3-0.4 | ||
| Submitted by Fangyuan Sun. |
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| @@ -0,0 +1,30 @@ | ||
| column: | ||
| name: Waters ACQUITY UPLC BEH C18 | ||
| id: 2.1 | ||
| temperature: 40 | ||
| flowrate: -1 | ||
| usp.code: L1 | ||
| length: 100 | ||
| particle.size: '1.7' | ||
| eluent: | ||
| A: | ||
| h2o: | ||
| value: 100 | ||
| unit: '%' | ||
| acn: | ||
| value: 0 | ||
| unit: '%' | ||
| formic: | ||
| value: 0.1 | ||
| unit: '%' | ||
| B: | ||
| h2o: | ||
| value: 0 | ||
| unit: '%' | ||
| acn: | ||
| value: 100 | ||
| unit: '%' | ||
| formic: | ||
| value: 0.1 | ||
| unit: '%' | ||
| id: draft_01362 |
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| rt comment id pubchem.cid pubchem.smiles.isomeric | ||
| 4.42 draft_01362_00001 15596585 CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O | ||
| 2.05 draft_01362_00002 68313 CN(C)CCC1=CC=C(O)C=C1 | ||
| 3.15 draft_01362_00003 14311151 COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1 | ||
| 4.21 draft_01362_00004 10743 COC1=CC(C=CC(O)=O)=CC(OC)=C1O | ||
| 4.76 draft_01362_00005 9984 COC1=CC(C=CC=O)=CC=C1O | ||
| 4.39 draft_01362_00006 5353588 COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O | ||
| 2.93 draft_01362_00007 22652 COC1=CC2=C(C=C1OC)C(C)=NCC2 | ||
| 6.43 draft_01362_00008 425 O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=CC=2(O) | ||
| 2.3 draft_01362_00009 994 O=C(O)C(N)CC1=CC=CC=C1 | ||
| 3.44 draft_01362_00010 2518 O=C(O)C=CC1=CC=C(O)C(O)=C1 | ||
| 4.24 draft_01362_00011 709 O=C(O)C=CC1=CC=C(O)C(OC)=C1 | ||
| 4.01 draft_01362_00012 322 O=C(O)C=CC1=CC=C(O)C=C1 | ||
| 6.36 draft_01362_00013 73157181 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O) | ||
| 7.09 draft_01362_00014 5087640 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O) | ||
| 6.97 draft_01362_00015 15608234 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O) | ||
| 5.15 draft_01362_00016 5281708 O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3 | ||
| 7.63 draft_01362_00017 5280373 O=C1C(=COC2=CC(O)=CC(O)=C12)C3=CC=C(OC)C=C3 | ||
| 4.51 draft_01362_00018 12442954 O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C4=CC=C(OC3OC(CO)C(O)C(O)C3(O))C(O)=C4 | ||
| 5.37 draft_01362_00019 5280343 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3 | ||
| 6.14 draft_01362_00020 5281654 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3 | ||
| 6.69 draft_01362_00021 5280378 O=C1C=3C=CC(O)=CC=3(OC=C1C2=CC=C(OC)C=C2) | ||
| 3.55 draft_01362_00022 10053626 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 | ||
| 3.59 draft_01362_00023 6426860 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4 | ||
| 3.95 draft_01362_00024 4475102 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4 | ||
| 5.89 draft_01362_00025 5280443 O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3 | ||
| 2.06 draft_01362_00026 193540 O=C1CNC(=O)C2CCCN12 | ||
| 4.03 draft_01362_00027 102892 O=C1NC(C(=O)N2CCCC12)CC(C)C | ||
| 2.87 draft_01362_00028 5280569 O=C1OC=2C(O)=C(O)C=CC=2(C=C1) | ||
| 4.24 draft_01362_00029 5280460 O=C1OC2=CC(O)=C(OC)C=C2(C=C1) | ||
| 4.36 draft_01362_00030 14524434 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC=3C=C(O)C=C(O)C2=3)C=4C=C(OC)C(O)=C(OC)C=4 | ||
| 3.54 draft_01362_00031 22630387 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C=5C=CC(OC4OC(CO)C(O)C(O)C4(O))=C(O)C=5 | ||
| 5.35 draft_01362_00032 11095 O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=CC(O)=C(O)C=1)C2) | ||
| 7.42 draft_01362_00033 348130 O=C2C=3C(O)=CC(OC)=CC=3(OC(C1=CC=C(O)C=C1)C2) | ||
| 3.52 draft_01362_00034 4636593 O=C2C=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=C(O)C2=3)C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 | ||
| 4.13 draft_01362_00035 14332446 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C4=CC=C(O)C=C4 | ||
| 3.94 draft_01362_00036 12305415 O=C3C(OC1OC(C)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5 | ||
| 3.8 draft_01362_00037 13647412 O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 | ||
| 4.15 draft_01362_00038 74124649 O=C3C(OC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1(O))C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5 | ||
| 3.86 draft_01362_00039 5293655 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C(O)=C5 | ||
| 4.17 draft_01362_00040 6223069 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5 | ||
| 3.47 draft_01362_00041 12309901 O=C3C=4C=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=4(OC(C2=CC=C(O)C(O)=C2)C3) | ||
| 4.52 draft_01362_00042 282013 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3) | ||
| 4.73 draft_01362_00043 119216 O=CC=CC=1C=C(OC)C(O)=C(OC)C=1 | ||
| 4.12 draft_01362_00044 25200809 OC(=O)CCC(N=C(O)CC1=CNC2=CC=CC=C12)C(O)=O | ||
| 3.13 draft_01362_00045 1203 OC=3C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2)C=3 | ||
| 5.15 draft_01362_00046 185914 OC1=CC=C(C=C1)CCC2=CC(O)=CC(O)=C2 | ||
| 4.1 draft_01362_00047 53442196 OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O | ||
| 4.45 draft_01362_00048 12304737 OCC1OC(OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O | ||
| 2.02 draft_01362_00049 13894650 O=C(O)C(N)CCC(=O)NC(C(=O)O)CSC | ||
| 2.61 draft_01362_00050 13915667 OC=2C=C(O)C=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=[O+]C=3(C=2))C4=CC(O)=C(O)C(O)=C4 | ||
| 2.77 draft_01362_00051 14779569 OCC1OC(OC2C(OC3=CC4=C(O)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C=C3)OC(CO)C(O)C2O)C(O)C(O)C1O | ||
| 2.8 draft_01362_00052 1148 O=C(O)C(N)CC2=CNC=1C=CC=CC=12 | ||
| 2.91 draft_01362_00053 4481259 OC=2C=C(O)C3=CC(OC1OC(CO)C(O)C(O)C1(O))=C([O+]=C3(C=2))C=4C=CC(O)=C(O)C=4 | ||
| 3.1 draft_01362_00054 3549960 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C(O)=C5 | ||
| 3.12 draft_01362_00055 12302249 OCC1OC(OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C=C2)C(O)C(O)C1O | ||
| 3.25 draft_01362_00056 5351997 O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=5C=C(OC3OC(C)C(O)C(O)C3(O))C=C(O)C4=5)C6=CC=C(O)C=C6 | ||
| 3.27 draft_01362_00057 5385074 O=C3C(=COC1=C3(C=CC(O)=C1C2OC(CO)C(O)C(O)C2(O)))C4=CC=C(O)C=C4 | ||
| 3.3 draft_01362_00058 3084407 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5 | ||
| 3.42 draft_01362_00059 3515873 COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC=C2CO | ||
| 3.7 draft_01362_00060 14035324 O=C3C(OC1OC(CO)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5 | ||
| 3.87 draft_01362_00061 159361 OC1=CC=C(C=C1)C1=[O+]C2=CC(O)=CC([O-])=C2C=C1 | ||
| 4.03 draft_01362_00062 5378597 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C4=CC=C(O)C(O)=C4 | ||
| 4.12 draft_01362_00063 5949214 O=C2C(O)=C(OC=3C(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=C(O)C2=3)C4=CC=C(O)C(O)=C4 | ||
| 4.15 draft_01362_00064 14238625 CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O | ||
| 4.17 draft_01362_00065 5878729 OC1COC(OC2=C(OC3=C(C(O)=CC(O)=C3)C2=O)C2=CC=C(O)C(O)=C2)C(O)C1O | ||
| 4.31 draft_01362_00066 17198 O=C(C=1C=C(OC)C(O)=C(OC)C=1)C | ||
| 4.65 draft_01362_00067 601064 COC1OC2C(N(C)CCC3=C2C=C2OCOC2=C3)C2=C1C1=C(OCO1)C=C2 | ||
| 4.95 draft_01362_00068 262500 OCC9OC(OC8C(O)C(OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C8(OC7OC(C)C(O)C(O)C7(O)))CO)C(O)C(O)C9(O) | ||
| 5 draft_01362_00069 8417 O=C1OC2=CC(OC)=C(OC)C=C2(C=C1) | ||
| 5.01 draft_01362_00070 4115417 OCC9OC(OC6CC5=CCC4C(CCC3(C)(C4(CC2N1CC(C)CCC1C(C)C23)))C5(C)CC6)C(OC7OC(C)C(O)C(O)C7(O))C(O)C9(OC8OC(C)C(O)C(O)C8(O)) | ||
| 5.28 draft_01362_00071 13940823 O=C2C(O)=C(OC3=CC(OC1OC(C)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(O)C=C4 | ||
| 5.34 draft_01362_00072 5280445 O=C1C=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C(O)=C3 | ||
| 5.73 draft_01362_00073 5358913 O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(OC)C=C4 | ||
| 5.95 draft_01362_00074 932 OC1=CC=C(C=C1)C1CC(=O)C2=C(O1)C=C(O)C=C2O | ||
| 7.17 draft_01362_00075 2734580 OC1=CC2=C(OC(CC2=O)C2=CC=CC=C2)C=C1 |