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José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz
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José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz
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Oct 12, 2024
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t [min] flow rate [ml/min] A [%] B [%] | ||
0 0.5 90 10 | ||
3 0.5 90 10 | ||
25 0.5 0 100 | ||
28 0.5 0 100 |
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id url source comment authors name missing information mail | ||
draft_01362 10.1016/j.chroma.2014.05.003 José Robles-Molina, Felipe J. Lara-Ortega, Bienvenida Gilbert-López, Juan F. García-Reyes, Antonio Molina-Díaz dataset_67 missing information: column temperature | ||
Submitted by Fangyuan Sun. |
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column: | ||
name: Agilent ZORBAX Eclipse Plus C18 | ||
id: 4.6 | ||
temperature: -1 | ||
flowrate: 0.5 | ||
usp.code: L1 | ||
length: 50 | ||
particle.size: '1.8' | ||
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 | ||
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12.53 draft_01362_00139 86160 CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C | ||
12.56 draft_01362_00140 91590 CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC | ||
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12.68 draft_01362_00144 91758 CCC(C)SP(=O)(N1CCSC1=O)OCC | ||
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13.14 draft_01362_00153 21307 CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 | ||
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13.62 draft_01362_00157 17517 CC(C)C1=CC=CC=C1OC(=O)NC | ||
13.69 draft_01362_00158 3825 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O | ||
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13.82 draft_01362_00160 156391 C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O | ||
14.18 draft_01362_00161 23361 CC1=C(C(=C(C=C1)C(C)(C)C)O)C(=O)O | ||
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14.21 draft_01362_00163 183094 CC[C@H]1CCC[C@@H]([C@H](C(=O)C2=C[C@H]3[C@@H]4C[C@@H](C[C@H]4C(=C[C@H]3[C@@H]2CC(=O)O1)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)OC)OC)OC)C)O[C@H]6CC[C@@H]([C@H](O6)C)N(C)C | ||
14.21 draft_01362_00164 10800 CC1=CC(=CC(=C1O)[N+](=O)[O-])[N+](=O)[O-] | ||
14.24 draft_01362_00165 92421 CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1 | ||
14.28 draft_01362_00166 86367 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3 | ||
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14.41 draft_01362_00168 223368 C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O | ||
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14.94 draft_01362_00173 90479 CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC | ||
14.95 draft_01362_00174 54678486 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O | ||
15.02 draft_01362_00175 16248 CC1=CC(=CC(=C1SC)C)OC(=O)NC | ||
15.02 draft_01362_00176 19588 CCC(C)C1=CC=CC=C1OC(=O)NC | ||
15.02 draft_01362_00177 17516 CC1=CC(=CC(=C1)OC(=O)NC)C(C)C | ||
15.29 draft_01362_00178 5859 CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC | ||
15.31 draft_01362_00179 91742 CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC | ||
15.33 draft_01362_00180 13709 COC1=NN(C(=O)S1)CSP(=S)(OC)OC | ||
15.41 draft_01362_00181 31070 CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C | ||
15.42 draft_01362_00182 2268 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1 | ||
15.71 draft_01362_00183 64715 CC[C@H](C)C(=O)O[C@H]1CCC=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O | ||
15.81 draft_01362_00184 3034285 CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC | ||
15.87 draft_01362_00185 5921 CCN(CC)N=O | ||
15.87 draft_01362_00186 13542 CCCCN(CCCC)N=O | ||
16.01 draft_01362_00187 91716 CN(C1=CC=CC=C1)C(=O)COC2=NC3=CC=CC=C3S2 | ||
16.03 draft_01362_00188 16653 CCSC(=O)N1CCCCCC1 | ||
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16.12 draft_01362_00190 8381 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2 | ||
16.24 draft_01362_00191 8754 CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | ||
16.3 draft_01362_00192 7017 C1=CC=C(C=C1)C2=CC=CC=C2O | ||
16.31 draft_01362_00193 27189 CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21 | ||
16.34 draft_01362_00194 4130 COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-] | ||
16.48 draft_01362_00195 73672 CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC | ||
16.48 draft_01362_00196 54738 CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C | ||
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16.59 draft_01362_00199 91656 CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O | ||
16.61 draft_01362_00200 176879 CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC | ||
17 draft_01362_00201 51605 CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 | ||
17.02 draft_01362_00202 4004 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC | ||
17.02 draft_01362_00203 29393 CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-] | ||
17.07 draft_01362_00204 32184 CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2 | ||
17.16 draft_01362_00205 4781 CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 | ||
17.18 draft_01362_00206 6758 CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC | ||
17.19 draft_01362_00207 11487 C1=CC=C(C=C1)NC2=CC=CC=C2 | ||
17.2 draft_01362_00208 31200 CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-] | ||
17.45 draft_01362_00209 17531 CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1 | ||
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17.78 draft_01362_00213 17434 CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | ||
18.02 draft_01362_00214 5483874 CC1=CC=CC=C1OCC2=CC=CC=C2/C(=N\OC)/C(=O)OC | ||
18.07 draft_01362_00215 3463 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O | ||
18.09 draft_01362_00216 51369 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 | ||
18.16 draft_01362_00217 26124 CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1 | ||
18.28 draft_01362_00218 13450 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C | ||
18.3 draft_01362_00219 50367 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 | ||
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18.43 draft_01362_00221 31357 CCCCOP(=O)(OCCCC)OCCCC | ||
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18.59 draft_01362_00224 12932 CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1 | ||
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18.98 draft_01362_00227 34526 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C | ||
19.06 draft_01362_00228 107885 CCCCCC1=CC(=C2C3C=C(CCC3C(OC2=C1)(C)C)C(=O)O)O | ||
19.28 draft_01362_00229 19395 CCOP(=S)(OCC)OP(=S)(OCC)OCC | ||
19.64 draft_01362_00230 14215 CCCCN(CC)C(=O)SCCC | ||
19.78 draft_01362_00231 14337 CCN(C1CCCCC1)C(=O)SCC | ||
19.97 draft_01362_00232 16421 CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-] | ||
20.4 draft_01362_00233 62020 CCCN(CCC)C(=O)SCC1=CC=CC=C1 | ||
20.63 draft_01362_00234 31203 CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 | ||
20.8 draft_01362_00235 54886 CCOC(=O)CCN(C(C)C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C | ||
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22 draft_01362_00242 86356 CC(C)(C)C1=CC=C(C=C1)CCOC2=NC=NC3=CC=CC=C32 | ||
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