Mercurial > repos > tomnl > metfrag
diff test-data/winter_pos.tabular @ 4:eb581a101672 draft
planemo upload for repository https://github.com/computational-metabolomics/metfrag-galaxy commit 28da8cdf5f9cc45575b614a329da5790803e59c4
| author | tomnl |
|---|---|
| date | Thu, 01 Aug 2019 09:02:47 -0400 |
| parents | 5ee936e570a7 |
| children | c53ed894d736 |
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--- a/test-data/winter_pos.tabular Tue Jun 25 06:02:26 2019 -0400 +++ b/test-data/winter_pos.tabular Thu Aug 01 09:02:47 2019 -0400 @@ -1,236 +1,39 @@ -name sample_name CompoundName ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 InChIKey3 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57097772 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(7-10)9(8)2/h8,10H,3-7H2,1-2H3 NKVGHIFQMODLML-UHFFFAOYSA-N NKVGHIFQMODLML UHFFFAOYSA 2 C11H18 150.141 0 1 0.4759185449357439 CC1CC2CCCC(=C1C)C2 1.0 3.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123862158 InChI=1S/C11H18/c1-9-6-10-4-3-5-11(2,7-9)8-10/h6,9H,3-5,7-8H2,1-2H3 ANEPZKZKOCFFGZ-UHFFFAOYSA-N ANEPZKZKOCFFGZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4759185449357439 CC1CC2(CCCC(=C1)C2)C 1.0 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23572814 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h5,8-9,11H,3-4,6-7H2,1-2H3 AWRAHASOTNYZKG-UHFFFAOYSA-N AWRAHASOTNYZKG UHFFFAOYSA 2 C11H18 150.141 0 1 0.4691432759560821 CC1CC(C2=CCCCC12)C 0.9857638054836114 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91464287 InChI=1S/C11H18/c1-8-4-3-5-10-9(2)6-7-11(8)10/h5,8-9,11H,3-4,6-7H2,1-2H3 KQFVIHGCJIHYBE-UHFFFAOYSA-N KQFVIHGCJIHYBE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4691432759560821 CC1CCC=C2C1CCC2C 0.9857638054836114 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102060976 InChI=1S/C11H18/c1-8-3-6-11-9(2)4-5-10(11)7-8/h8-9H,3-7H2,1-2H3/t8-,9?/m0/s1 CCWOOSDBXPBLBP-IENPIDJESA-N CCWOOSDBXPBLBP IENPIDJESA 2 C11H18 150.141 0 1 0.4691432759560821 C[C@H]1CCC2=C(C1)CCC2C 0.9857638054836114 3.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18654667 InChI=1S/C11H18/c1-8-3-5-11-7-10(8)6-4-9(11)2/h3,9-11H,4-7H2,1-2H3/t9?,10-,11?/m0/s1 FKYOCEOZBKUYFQ-YVNMAJEFSA-N FKYOCEOZBKUYFQ YVNMAJEFSA 2 C11H18 150.141 0 1 0.46685772938251796 CC1CC[C@H]2CC1CC=C2C 0.9809614152471211 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18955635 InChI=1S/C11H18/c1-8-3-5-11-7-10(8)6-4-9(11)2/h3,9-11H,4-7H2,1-2H3 FKYOCEOZBKUYFQ-UHFFFAOYSA-N FKYOCEOZBKUYFQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.46685772938251796 CC1CCC2CC1CC=C2C 0.9809614152471211 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13418777 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h10-11H,3-7H2,1-2H3 GYGOFTXACXTBEK-UHFFFAOYSA-N GYGOFTXACXTBEK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C2CCCC2CC1)C 0.9656208070607278 3.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14415238 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3 UEZPGWBLHGAMDK-UHFFFAOYSA-N UEZPGWBLHGAMDK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(CC2CCCC2C1)C 0.9656208070607278 3.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14415239 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3/t10-,11+ UEZPGWBLHGAMDK-PHIMTYICSA-N UEZPGWBLHGAMDK PHIMTYICSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C[C@@H]2CCC[C@@H]2C1)C 0.9656208070607278 3.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53631767 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h6,8,10-11H,3-5,7H2,1-2H3 FQTVIRWKCRLCDM-UHFFFAOYSA-N FQTVIRWKCRLCDM UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1CCC2C=C(CC2C1)C 0.9656208070607278 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 58890725 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h10-11H,3-7H2,1-2H3/t10-,11-/m0/s1 GYGOFTXACXTBEK-QWRGUYRKSA-N GYGOFTXACXTBEK QWRGUYRKSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C([C@@H]2CCC[C@H]2CC1)C 0.9656208070607278 3.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 58890737 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h10-11H,3-7H2,1-2H3/t10-,11+/m1/s1 GYGOFTXACXTBEK-MNOVXSKESA-N GYGOFTXACXTBEK MNOVXSKESA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C([C@@H]2CCC[C@@H]2CC1)C 0.9656208070607278 3.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101484944 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3/t10-,11-/m0/s1 UEZPGWBLHGAMDK-QWRGUYRKSA-N UEZPGWBLHGAMDK QWRGUYRKSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C[C@@H]2CCC[C@H]2C1)C 0.9656208070607278 3.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101488019 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h10-11H,3-7H2,1-2H3/t10-,11-/m1/s1 UEZPGWBLHGAMDK-GHMZBOCLSA-N UEZPGWBLHGAMDK GHMZBOCLSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=C(C[C@H]2CCC[C@@H]2C1)C 0.9656208070607278 3.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102000378 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h6,8,10-11H,3-5,7H2,1-2H3/t8?,10-,11-/m0/s1 FQTVIRWKCRLCDM-CSUXEGHOSA-N FQTVIRWKCRLCDM CSUXEGHOSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1CC[C@H]2C=C(C[C@@H]2C1)C 0.9656208070607278 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102000379 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h6,8,10-11H,3-5,7H2,1-2H3/t8?,10-,11-/m1/s1 FQTVIRWKCRLCDM-GUJYYOPSSA-N FQTVIRWKCRLCDM GUJYYOPSSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1CC[C@@H]2C=C(C[C@H]2C1)C 0.9656208070607278 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123467704 InChI=1S/C11H18/c1-9-6-8-11(2)7-4-3-5-10(9)11/h6,10H,3-5,7-8H2,1-2H3 OIYPBQLQNUCVMZ-UHFFFAOYSA-N OIYPBQLQNUCVMZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4595568494560203 CC1=CCC2(C1CCCC2)C 0.9656208070607278 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 584965 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h6H,2-5,7-9H2,1H3 GCLZXEJWFDSXJZ-UHFFFAOYSA-N GCLZXEJWFDSXJZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC12CCCCC1=CCCC2 0.9620360114011629 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12753766 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h10H,2-8H2,1H3 LHWQLWNWNYLHQE-UHFFFAOYSA-N LHWQLWNWNYLHQE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1=C2CCCCC2CCC1 0.9620360114011629 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13530967 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h9H,2-8H2,1H3 FDNGWGRBRRUBHN-UHFFFAOYSA-N FDNGWGRBRRUBHN UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCC2=C(C1)CCCC2 0.9620360114011629 3.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13530968 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h9H,2-8H2,1H3 XZXCIRORFQUUAT-UHFFFAOYSA-N XZXCIRORFQUUAT UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCCC2=C1CCCC2 0.9620360114011629 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14119870 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h8-10H,2-7H2,1H3 RWVLUKBXMQLXQF-UHFFFAOYSA-N RWVLUKBXMQLXQF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCCC2C1=CCCC2 0.9620360114011629 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91585868 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h4,9,11H,2-3,5-8H2,1H3 ZFPGHLMVHAPVAD-UHFFFAOYSA-N ZFPGHLMVHAPVAD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCC2=CCCCC2C1 0.9620360114011629 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 100929671 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h8-10H,2-7H2,1H3/t9-,10?/m1/s1 RWVLUKBXMQLXQF-YHMJZVADSA-N RWVLUKBXMQLXQF YHMJZVADSA 2 C11H18 150.141 0 1 0.4578507787218282 C[C@@H]1CCCC2C1=CCCC2 0.9620360114011629 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101265488 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h6H,2-5,7-9H2,1H3/t11-/m1/s1 GCLZXEJWFDSXJZ-LLVKDONJSA-N GCLZXEJWFDSXJZ LLVKDONJSA 2 C11H18 150.141 0 1 0.4578507787218282 C[C@@]12CCCCC1=CCCC2 0.9620360114011629 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101738491 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h6H,2-5,7-9H2,1H3/t11-/m0/s1 GCLZXEJWFDSXJZ-NSHDSACASA-N GCLZXEJWFDSXJZ NSHDSACASA 2 C11H18 150.141 0 1 0.4578507787218282 C[C@]12CCCCC1=CCCC2 0.9620360114011629 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123558079 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h8-10H,2-7H2,1H3 AXFVXTSNBHJJTN-UHFFFAOYSA-N AXFVXTSNBHJJTN UHFFFAOYSA 2 C11H18 150.141 0 1 0.4578507787218282 CC1CCC2CCCCC2=C1 0.9620360114011629 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18711408 InChI=1S/C11H18/c1-11(2)7-9-5-3-4-6-10(9)8-11/h3-8H2,1-2H3 IIEJHDMZLXWOET-UHFFFAOYSA-N IIEJHDMZLXWOET UHFFFAOYSA 2 C11H18 150.141 0 1 0.4575255592487867 CC1(CC2=C(C1)CCCC2)C 0.9613526602762652 3.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91616385 InChI=1S/C11H18/c1-11(2)7-6-9-4-3-5-10(11)8-9/h3-4,9-10H,5-8H2,1-2H3 NSTGXBPDKNRESQ-UHFFFAOYSA-N NSTGXBPDKNRESQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4558796516425082 CC1(CCC2CC1CC=C2)C 0.9578942793751791 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123219783 InChI=1S/C11H18/c1-7-8-3-4-10-9(8)5-6-11(7,10)2/h7-10H,3-6H2,1-2H3 NKHIFQONBHZWKE-UHFFFAOYSA-N NKHIFQONBHZWKE UHFFFAOYSA 2 C11H18 150.141 0 1 0.45491393152435805 CC1C2CCC3C2CCC13C 0.9558651083575198 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59620811 InChI=1S/C11H18/c1-8-6-10-5-4-9(8)7-11(10,2)3/h6,9-10H,4-5,7H2,1-3H3 QYFIJFZVMCAGRH-UHFFFAOYSA-N QYFIJFZVMCAGRH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4542353858765964 CC1=CC2CCC1CC2(C)C 0.9544393483089105 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23579339 InChI=1S/C11H18/c1-11(2)8-4-6-9-5-3-7-10(9)11/h3,5,9-10H,4,6-8H2,1-2H3 FMNZUVSYKGBCIA-UHFFFAOYSA-N FMNZUVSYKGBCIA UHFFFAOYSA 2 C11H18 150.141 0 1 0.4523224252875961 CC1(CCCC2C1CC=C2)C 0.9504198357066888 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23572815 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3,5,8-11H,4,6-7H2,1-2H3 YEZKPXMRMKNLNA-UHFFFAOYSA-N YEZKPXMRMKNLNA UHFFFAOYSA 2 C11H18 150.141 0 1 0.4513075372782842 CC1CC(C2C1CCC=C2)C 0.9482873531209368 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 44558658 InChI=1S/C11H18/c1-8-6-7-9(2)11-5-3-4-10(8)11/h3-4,8-11H,5-7H2,1-2H3 ZVTXCZKBXJBXAC-UHFFFAOYSA-N ZVTXCZKBXJBXAC UHFFFAOYSA 2 C11H18 150.141 0 1 0.4513075372782842 CC1CCC(C2C1CC=C2)C 0.9482873531209368 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23135729 InChI=1S/C11H18/c1-8-9-5-6-11(4,7-9)10(8,2)3/h5-7H2,1-4H3 FXJCQTVUCKMJAW-UHFFFAOYSA-N FXJCQTVUCKMJAW UHFFFAOYSA 2 C11H18 150.141 0 1 0.4510299368435189 CC1=C2CCC(C2)(C1(C)C)C 0.9477040591146004 2.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57098504 InChI=1S/C11H18/c1-8-7-11(4)6-5-9(8)10(11,2)3/h5-7H2,1-4H3 VGMNVZAIXSHJKU-UHFFFAOYSA-N VGMNVZAIXSHJKU UHFFFAOYSA 2 C11H18 150.141 0 1 0.4510299368435189 CC1=C2CCC(C1)(C2(C)C)C 0.9477040591146004 2.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57279457 InChI=1S/C11H18/c1-7(2)11-9-4-5-10(11)8(3)6-9/h7-8,10H,4-6H2,1-3H3 AOEGLRMBZHIBLH-UHFFFAOYSA-N AOEGLRMBZHIBLH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4510299368435189 CC1CC2=C(C1CC2)C(C)C 0.9477040591146004 2.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123336713 InChI=1S/C11H18/c1-8-9(2)11(3)6-4-10(8)5-7-11/h10H,4-7H2,1-3H3 UQNZUETWJLZABU-UHFFFAOYSA-N UQNZUETWJLZABU UHFFFAOYSA 2 C11H18 150.141 0 1 0.45091683070863764 CC1=C(C2(CCC1CC2)C)C 0.9474664005150674 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 145441 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3 MWCYZAVQYCJVIJ-UHFFFAOYSA-N MWCYZAVQYCJVIJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)C1CC2CCC1C=C2 0.9456614384625072 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21122549 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+,11-/m0/s1 MWCYZAVQYCJVIJ-AXFHLTTASA-N MWCYZAVQYCJVIJ AXFHLTTASA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)[C@@H]1C[C@@H]2CC[C@H]1C=C2 0.9456614384625072 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21122550 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+,11+/m0/s1 MWCYZAVQYCJVIJ-HBNTYKKESA-N MWCYZAVQYCJVIJ HBNTYKKESA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)[C@H]1C[C@@H]2CC[C@H]1C=C2 0.9456614384625072 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 131843722 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h3,5,8-11H,4,6-7H2,1-2H3/t9-,10+,11+/m1/s1 MWCYZAVQYCJVIJ-VWYCJHECSA-N MWCYZAVQYCJVIJ VWYCJHECSA 2 C11H18 150.141 0 1 0.45005781579491894 CC(C)[C@@H]1C[C@H]2CC[C@@H]1C=C2 0.9456614384625072 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12714806 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h8,10-11H,2-7H2,1H3 CEFOPBSQVKVXCZ-UHFFFAOYSA-N CEFOPBSQVKVXCZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4495263356304397 CC1=CC2CCCCC2CC1 0.9445446923929649 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71362160 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h6,10-11H,2-5,7-8H2,1H3/t10-,11-/m1/s1 FJXYOHNLBQBSQQ-GHMZBOCLSA-N FJXYOHNLBQBSQQ GHMZBOCLSA 2 C11H18 150.141 0 1 0.4495263356304397 CC1=CC[C@H]2CCCC[C@@H]2C1 0.9445446923929649 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101484942 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h6,10-11H,2-5,7-8H2,1H3/t10-,11+/m0/s1 FJXYOHNLBQBSQQ-WDEREUQCSA-N FJXYOHNLBQBSQQ WDEREUQCSA 2 C11H18 150.141 0 1 0.4495263356304397 CC1=CC[C@@H]2CCCC[C@@H]2C1 0.9445446923929649 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71353652 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h7-8,10-11H,3-6H2,1-2H3 JSLAHPSABJESQD-UHFFFAOYSA-N JSLAHPSABJESQD UHFFFAOYSA 2 C11H18 150.141 0 1 0.44915587882452057 CC1C=C(C2C1CCCC2)C 0.9437662885886561 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22335883 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h8-9H,3-7H2,1-2H3 DLQUHCNGOARSIB-UHFFFAOYSA-N DLQUHCNGOARSIB UHFFFAOYSA 2 C11H18 150.141 0 1 0.448926955918928 CC(C)CC1=C2CCC(C2)C1 0.9432852758018493 2.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123796197 InChI=1S/C11H18/c1-10(2)7-11-5-8(6-11)3-4-9(10)11/h8-9H,3-7H2,1-2H3 WRGJTMPTFIJJHP-UHFFFAOYSA-N WRGJTMPTFIJJHP UHFFFAOYSA 2 C11H18 150.141 0 1 0.44704455975908386 CC1(CC23C1CCC(C2)C3)C 0.9393299851751764 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14706526 InChI=1S/C11H18/c1-8-9-4-6-10(7-5-9)11(8,2)3/h9-10H,1,4-7H2,2-3H3 YLOCUZVUXLPMLZ-UHFFFAOYSA-N YLOCUZVUXLPMLZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.44641999840160723 CC1(C2CCC(C1=C)CC2)C 0.9380176569120259 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123481472 InChI=1S/C11H18/c1-3-10-8(2)4-5-9-6-7-11(9)10/h7-10H,3-6H2,1-2H3 ACRREBNSWSXBPE-UHFFFAOYSA-N ACRREBNSWSXBPE UHFFFAOYSA 2 C11H18 150.141 0 1 0.44385759395798785 CCC1C(CCC2C1=CC2)C 0.9326335329460953 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 54391498 InChI=1S/C11H18/c1-8-9(2)11(4)6-5-10(8,3)7-11/h5-7H2,1-4H3 VGYSUILKTYLBFE-UHFFFAOYSA-N VGYSUILKTYLBFE UHFFFAOYSA 2 C11H18 150.141 0 1 0.44359937782882936 CC1=C(C2(CCC1(C2)C)C)C 0.9320909692408011 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 100966049 InChI=1S/C11H18/c1-11(2)8-5-7-3-4-9(7)10(11)6-8/h7-10H,3-6H2,1-2H3/t7-,8-,9?,10-/m1/s1 HHVZHGHRUYAVRF-XKSJUCENSA-N HHVZHGHRUYAVRF XKSJUCENSA 2 C11H18 150.141 0 1 0.44254310111358425 CC1([C@@H]2C[C@H]3CCC3[C@H]1C2)C 0.9298715207101966 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 143936 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3 RKPODBOKSGTKIR-UHFFFAOYSA-N RKPODBOKSGTKIR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC12CCCCC1C=CCC2 0.9296456839550152 4.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 565931 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3 NZFQZAHKPUYPEP-UHFFFAOYSA-N NZFQZAHKPUYPEP UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC12CCCCC1CC=CC2 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 11954612 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3/t10-,11+/m1/s1 NZFQZAHKPUYPEP-MNOVXSKESA-N NZFQZAHKPUYPEP MNOVXSKESA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@H]1CC=CC2 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12496100 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3/t10-,11-/m0/s1 NZFQZAHKPUYPEP-QWRGUYRKSA-N NZFQZAHKPUYPEP QWRGUYRKSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@@H]1CC=CC2 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12594000 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11-/m0/s1 RKPODBOKSGTKIR-QWRGUYRKSA-N RKPODBOKSGTKIR QWRGUYRKSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@@H]1C=CCC2 0.9296456839550152 4.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12594001 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11+/m1/s1 RKPODBOKSGTKIR-MNOVXSKESA-N RKPODBOKSGTKIR MNOVXSKESA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@]12CCCC[C@H]1C=CCC2 0.9296456839550152 4.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 20112240 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2,4,9-11H,3,5-8H2,1H3 HSIZGRVUSHXSDO-UHFFFAOYSA-N HSIZGRVUSHXSDO UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC1CCC2C=CCCC2C1 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21122477 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11+/m0/s1 RKPODBOKSGTKIR-WDEREUQCSA-N RKPODBOKSGTKIR WDEREUQCSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCC[C@@H]1C=CCC2 0.9296456839550152 4.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45091701 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-3,9-11H,4-8H2,1H3/t9-,10+,11-/m1/s1 ZJVJRONNYPEBTI-OUAUKWLOSA-N ZJVJRONNYPEBTI OUAUKWLOSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@H]1CCC[C@H]2[C@@H]1CC=CC2 0.9296456839550152 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45091721 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2,6,9-11H,3-5,7-8H2,1H3/t9-,10+,11+/m1/s1 LMIPOBKYEKWVBB-VWYCJHECSA-N LMIPOBKYEKWVBB VWYCJHECSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@H]1CCC[C@H]2[C@H]1CCC=C2 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 92008948 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2,6,9-11H,3-5,7-8H2,1H3 LMIPOBKYEKWVBB-UHFFFAOYSA-N LMIPOBKYEKWVBB UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC1CCCC2C1CCC=C2 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101355889 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10?,11-/m1/s1 RKPODBOKSGTKIR-RRKGBCIJSA-N RKPODBOKSGTKIR RRKGBCIJSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCCC1C=CCC2 0.9296456839550152 4.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101637859 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,4,10H,3,5-9H2,1H3/t10-,11-/m1/s1 NZFQZAHKPUYPEP-GHMZBOCLSA-N NZFQZAHKPUYPEP GHMZBOCLSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCC[C@H]1CC=CC2 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101738492 InChI=1S/C11H18/c1-11-8-4-2-6-10(11)7-3-5-9-11/h2,6,10H,3-5,7-9H2,1H3/t10-,11-/m1/s1 RKPODBOKSGTKIR-GHMZBOCLSA-N RKPODBOKSGTKIR GHMZBOCLSA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@@]12CCCC[C@H]1C=CCC2 0.9296456839550152 4.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 130966595 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2,6,9-11H,3-5,7-8H2,1H3/t9-,10+,11+/m0/s1 LMIPOBKYEKWVBB-HBNTYKKESA-N LMIPOBKYEKWVBB HBNTYKKESA 2 C11H18 150.141 0 1 0.4424356212136653 C[C@H]1CCC[C@@H]2[C@@H]1CCC=C2 0.9296456839550152 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 131885238 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-3,9-11H,4-8H2,1H3 ZJVJRONNYPEBTI-UHFFFAOYSA-N ZJVJRONNYPEBTI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4424356212136653 CC1CCCC2C1CC=CC2 0.9296456839550152 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 556697 InChI=1S/C11H18/c1-7(2)11-8(3)9-4-5-10(11)6-9/h8-11H,1,4-6H2,2-3H3 IRPRKIQMQZXQAK-UHFFFAOYSA-N IRPRKIQMQZXQAK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4421955956463891 CC1C2CCC(C2)C1C(=C)C 0.9291413422565664 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18798524 InChI=1S/C11H18/c1-9-3-2-4-10-5-7-11(9)8-6-10/h10H,2-8H2,1H3 BSIUNRNLGBDITE-UHFFFAOYSA-N BSIUNRNLGBDITE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4421784747180243 CC1=C2CCC(CCC1)CC2 0.9291053677635633 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90869271 InChI=1S/C11H18/c1-9-8-10-4-2-3-5-11(9)7-6-10/h5,9-10H,2-4,6-8H2,1H3 XLDFKTWSSKJBFY-UHFFFAOYSA-N XLDFKTWSSKJBFY UHFFFAOYSA 2 C11H18 150.141 0 1 0.4421784747180243 CC1CC2CCCC=C1CC2 0.9291053677635633 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 122216813 InChI=1S/C11H18/c1-8-6-7-10-4-3-5-11(10)9(8)2/h6-11H,3-5H2,1-2H3 QHDXLNOQEJKOQI-UHFFFAOYSA-N QHDXLNOQEJKOQI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4420555564026087 CC1C=CC2CCCC2C1C 0.9288470918112526 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123325713 InChI=1S/C11H18/c1-8-6-7-9(2)11-5-3-4-10(8)11/h6-11H,3-5H2,1-2H3 VNDFLXYVAODUDX-UHFFFAOYSA-N VNDFLXYVAODUDX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4420555564026087 CC1C=CC(C2C1CCC2)C 0.9288470918112526 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53962441 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3 DWCCJLJPVSWYNL-UHFFFAOYSA-N DWCCJLJPVSWYNL UHFFFAOYSA 2 C11H18 150.141 0 1 0.44123147131879353 CC=C1CCC2CC1C2(C)C 0.9271155243138641 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71381253 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/t9-,10-/m0/s1 DWCCJLJPVSWYNL-UWVGGRQHSA-N DWCCJLJPVSWYNL UWVGGRQHSA 2 C11H18 150.141 0 1 0.44123147131879353 CC=C1CC[C@H]2C[C@@H]1C2(C)C 0.9271155243138641 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101268333 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4-/t9-,10-/m0/s1 DWCCJLJPVSWYNL-BBYBGLFNSA-N DWCCJLJPVSWYNL BBYBGLFNSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C\1/CC[C@H]2C[C@@H]1C2(C)C 0.9271155243138641 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101268334 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4+/t9-,10-/m0/s1 DWCCJLJPVSWYNL-DQRKKKBRSA-N DWCCJLJPVSWYNL DQRKKKBRSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C/1\CC[C@H]2C[C@@H]1C2(C)C 0.9271155243138641 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 102132193 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4+ DWCCJLJPVSWYNL-XBXARRHUSA-N DWCCJLJPVSWYNL XBXARRHUSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C/1\CCC2CC1C2(C)C 0.9271155243138641 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 134888633 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/b8-4+/t9-,10-/m1/s1 DWCCJLJPVSWYNL-PSVJHUJZSA-N DWCCJLJPVSWYNL PSVJHUJZSA 2 C11H18 150.141 0 1 0.44123147131879353 C/C=C/1\CC[C@@H]2C[C@H]1C2(C)C 0.9271155243138641 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123244149 InChI=1S/C11H18/c1-8-3-4-10-5-6-11(8)9(2)7-10/h4,8-9,11H,3,5-7H2,1-2H3 VTVTVFLJEUYQKG-UHFFFAOYSA-N VTVTVFLJEUYQKG UHFFFAOYSA 2 C11H18 150.141 0 1 0.44062040841544964 CC1CC=C2CCC1C(C2)C 0.925831559001215 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123750976 InChI=1S/C11H18/c1-8-3-10-5-9(2)6-11(4-8)7-10/h3,8-9,11H,4-7H2,1-2H3 TYLDYRXUSGMCFR-UHFFFAOYSA-N TYLDYRXUSGMCFR UHFFFAOYSA 2 C11H18 150.141 0 1 0.440577329939098 CC1CC2CC(C=C(C1)C2)C 0.9257410425109248 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90841874 InChI=1S/C11H18/c1-10(2)8-4-3-5-11(6-8)7-9(10)11/h8-9H,3-7H2,1-2H3 LWFGICBJQBCSGK-UHFFFAOYSA-N LWFGICBJQBCSGK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4402957199442618 CC1(C2CCCC3(C2)C1C3)C 0.9251493236173604 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 133053479 InChI=1S/C11H18/c1-9(2)11-6-4-10(3,8-11)5-7-11/h4,6,9H,5,7-8H2,1-3H3/t10-,11-/m1/s1 AGVPYQITLXCKBQ-GHMZBOCLSA-N AGVPYQITLXCKBQ GHMZBOCLSA 2 C11H18 150.141 0 1 0.43977092239234805 CC(C)[C@]12CC[C@](C1)(C=C2)C 0.9240466190526861 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22960282 InChI=1S/C11H18/c1-11(2)9-4-7-3-8(6-9)10(11)5-7/h7-10H,3-6H2,1-2H3 OLMVIEDFKFCCQJ-UHFFFAOYSA-N OLMVIEDFKFCCQJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43908197118444 CC1(C2CC3CC(C2)C1C3)C 0.9225989948421165 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90968604 InChI=1S/C11H18/c1-3-5-10-9-6-4-7-11(10,2)8-9/h4,7,9-10H,3,5-6,8H2,1-2H3 LUCKXBXSIASXOK-UHFFFAOYSA-N LUCKXBXSIASXOK UHFFFAOYSA 2 C11H18 150.141 0 1 0.43881358459049996 CCCC1C2CC=CC1(C2)C 0.9220350609572198 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123425 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3 ZASFWGOMAIPHLN-UHFFFAOYSA-N ZASFWGOMAIPHLN UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C2CCC1(C(=C)C2)C)C 0.9215412055423197 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 1403439 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11+/m1/s1 ZASFWGOMAIPHLN-KOLCDFICSA-N ZASFWGOMAIPHLN KOLCDFICSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CC[C@@H](C1(C)C)CC2=C 0.9215412055423197 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 1403440 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11+/m0/s1 ZASFWGOMAIPHLN-GXSJLCMTSA-N ZASFWGOMAIPHLN GXSJLCMTSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@H](C1(C)C)CC2=C 0.9215412055423197 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 11435040 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9-,11+/m0/s1 IWWRARFUNWPJJJ-GXSJLCMTSA-N IWWRARFUNWPJJJ GXSJLCMTSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CC[C@@H](C1)C(C2=C)(C)C 0.9215412055423197 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12037804 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9-,11+/m1/s1 IWWRARFUNWPJJJ-KOLCDFICSA-N IWWRARFUNWPJJJ KOLCDFICSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@H](C1)C(C2=C)(C)C 0.9215412055423197 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12589879 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11-/m1/s1 ZASFWGOMAIPHLN-MWLCHTKSSA-N ZASFWGOMAIPHLN MWLCHTKSSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@@H](C1(C)C)CC2=C 0.9215412055423197 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12589882 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h9H,1,5-7H2,2-4H3/t9-,11-/m0/s1 ZASFWGOMAIPHLN-ONGXEEELSA-N ZASFWGOMAIPHLN ONGXEEELSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CC[C@H](C1(C)C)CC2=C 0.9215412055423197 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12829237 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3 IWWRARFUNWPJJJ-UHFFFAOYSA-N IWWRARFUNWPJJJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C2CCC(C2)(C1=C)C)C 0.9215412055423197 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18406420 InChI=1S/C11H18/c1-8-9-5-6-11(4,7-9)10(8,2)3/h9H,1,5-7H2,2-4H3 GZODJAMNDSPVTL-UHFFFAOYSA-N GZODJAMNDSPVTL UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C(=C)C2CCC1(C2)C)C 0.9215412055423197 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 20308133 InChI=1S/C11H18/c1-8-7-11(4)6-5-9(8)10(11,2)3/h9H,1,5-7H2,2-4H3 QOQQWLXXSDSXBT-UHFFFAOYSA-N QOQQWLXXSDSXBT UHFFFAOYSA 2 C11H18 150.141 0 1 0.43857854964003207 CC1(C2CCC1(CC2=C)C)C 0.9215412055423197 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71355853 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9?,11-/m1/s1 IWWRARFUNWPJJJ-HCCKASOXSA-N IWWRARFUNWPJJJ HCCKASOXSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@@]12CCC(C1)C(C2=C)(C)C 0.9215412055423197 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124577454 InChI=1S/C11H18/c1-8-10(2,3)9-5-6-11(8,4)7-9/h9H,1,5-7H2,2-4H3/t9-,11-/m0/s1 IWWRARFUNWPJJJ-ONGXEEELSA-N IWWRARFUNWPJJJ ONGXEEELSA 2 C11H18 150.141 0 1 0.43857854964003207 C[C@]12CC[C@@H](C1)C(C2=C)(C)C 0.9215412055423197 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57289790 InChI=1S/C11H18/c1-9(2)7-11-5-3-10(8-11)4-6-11/h3,5,9-10H,4,6-8H2,1-2H3 OMOXBWBTSLOCDM-UHFFFAOYSA-N OMOXBWBTSLOCDM UHFFFAOYSA 2 C11H18 150.141 0 1 0.4384480736063349 CC(C)CC12CCC(C1)C=C2 0.9212670493130961 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 155902 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h7,9H,5-6H2,1-4H3 ZLCRBFJQCPQSGZ-UHFFFAOYSA-N ZLCRBFJQCPQSGZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4379866988079989 CC1=CC2CCC1(C2(C)C)C 0.9202976086320267 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71442839 InChI=1S/C11H18/c1-8-7-9-5-6-11(8,4)10(9,2)3/h7,9H,5-6H2,1-4H3/t9-,11+/m1/s1 ZLCRBFJQCPQSGZ-KOLCDFICSA-N ZLCRBFJQCPQSGZ KOLCDFICSA 2 C11H18 150.141 0 1 0.4379866988079989 CC1=C[C@H]2CC[C@@]1(C2(C)C)C 0.9202976086320267 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13661808 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+ JZWOFBQYGICYBX-ONNFQVAWSA-N JZWOFBQYGICYBX ONNFQVAWSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\C2CCC(C2)C1(C)C 0.9195711015707394 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 97289314 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9+/m1/s1 JZWOFBQYGICYBX-CMQUBOLUSA-N JZWOFBQYGICYBX CMQUBOLUSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@@H]2CC[C@@H](C2)C1(C)C 0.9195711015707394 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 97289315 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9+/m0/s1 JZWOFBQYGICYBX-FJWFXUPDSA-N JZWOFBQYGICYBX FJWFXUPDSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@H]2CC[C@H](C2)C1(C)C 0.9195711015707394 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 98125512 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9-/m0/s1 JZWOFBQYGICYBX-HWGDKWFUSA-N JZWOFBQYGICYBX HWGDKWFUSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@H]2CC[C@@H](C2)C1(C)C 0.9195711015707394 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 98125513 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/b10-4+/t8-,9-/m1/s1 JZWOFBQYGICYBX-CICSDFTJSA-N JZWOFBQYGICYBX CICSDFTJSA 2 C11H18 150.141 0 1 0.4376409406245055 C/C=C/1\[C@@H]2CC[C@H](C2)C1(C)C 0.9195711015707394 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 130919043 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-9H,5-7H2,1-3H3/t8-,9+/m1/s1 JZWOFBQYGICYBX-BDAKNGLRSA-N JZWOFBQYGICYBX BDAKNGLRSA 2 C11H18 150.141 0 1 0.4376409406245055 CC=C1[C@@H]2CC[C@@H](C2)C1(C)C 0.9195711015707394 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 131862424 InChI=1S/C11H18/c1-4-11(3)8(2)9-5-6-10(11)7-9/h9-10H,2,4-7H2,1,3H3 VYSXWGYGWKHADY-UHFFFAOYSA-N VYSXWGYGWKHADY UHFFFAOYSA 2 C11H18 150.141 0 1 0.4371857771968868 CCC1(C2CCC(C2)C1=C)C 0.9186147122212129 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123361006 InChI=1S/C11H18/c1-8-9(2)11(3)7-5-4-6-10(8)11/h10H,4-7H2,1-3H3 SWMGROSAUAWBQH-UHFFFAOYSA-N SWMGROSAUAWBQH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4371331448756897 CC1=C(C2(C1CCCC2)C)C 0.9185041211930692 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123732554 InChI=1S/C11H18/c1-8-9(2)11(3)6-4-5-10(8)7-11/h10H,4-7H2,1-3H3 QCEOLKHPOQPGRD-UHFFFAOYSA-N QCEOLKHPOQPGRD UHFFFAOYSA 2 C11H18 150.141 0 1 0.43710076513047574 CC1=C(C2(CCCC1C2)C)C 0.9184360848755975 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123708798 InChI=1S/C11H18/c1-11(2)9-3-7-4-10(11)6-8(7)5-9/h7-10H,3-6H2,1-2H3 YWUNSJUFSKQXQA-UHFFFAOYSA-N YWUNSJUFSKQXQA UHFFFAOYSA 2 C11H18 150.141 0 1 0.4370592524365973 CC1(C2CC3CC1CC3C2)C 0.9183488584072865 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101365488 InChI=1S/C11H18/c1-9-5-8-10(2)6-4-7-11(9,10)3/h5H,4,6-8H2,1-3H3/t10-,11+/m1/s1 RHKBLFGQUFOWRR-MNOVXSKESA-N RHKBLFGQUFOWRR MNOVXSKESA 2 C11H18 150.141 0 1 0.4370042647845659 CC1=CC[C@@]2([C@]1(CCC2)C)C 0.9182333183582244 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101365489 InChI=1S/C11H18/c1-9-5-8-10(2)6-4-7-11(9,10)3/h5H,4,6-8H2,1-3H3/t10-,11+/m0/s1 RHKBLFGQUFOWRR-WDEREUQCSA-N RHKBLFGQUFOWRR WDEREUQCSA 2 C11H18 150.141 0 1 0.4370042647845659 CC1=CC[C@]2([C@@]1(CCC2)C)C 0.9182333183582244 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90792073 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h9-11H,1,3-7H2,2H3 HKQFSCLQWUWWSE-UHFFFAOYSA-N HKQFSCLQWUWWSE UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CC(=C)C2C1CCCC2 0.9181373743760645 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91398932 InChI=1S/C11H18/c1-8-6-7-9(2)11-5-3-4-10(8)11/h9-11H,1,3-7H2,2H3 AUZJHJQFSFYCSI-UHFFFAOYSA-N AUZJHJQFSFYCSI UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCC(=C)C2C1CCC2 0.9181373743760645 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123521145 InChI=1S/C11H18/c1-8-3-4-10-6-9(2)7-11(10)5-8/h8,10-11H,2-7H2,1H3 CCHNHLUVPKKFCK-UHFFFAOYSA-N CCHNHLUVPKKFCK UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCC2CC(=C)CC2C1 0.9181373743760645 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123943483 InChI=1S/C11H18/c1-8-4-3-5-10-7-6-9(2)11(8)10/h8,10-11H,2-7H2,1H3 BEVGDJPWZXWCMW-UHFFFAOYSA-N BEVGDJPWZXWCMW UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCCC2C1C(=C)CC2 0.9181373743760645 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123961807 InChI=1S/C11H18/c1-8-4-3-5-10-9(2)6-7-11(8)10/h8,10-11H,2-7H2,1H3 FIQGSAIKVFMCPS-UHFFFAOYSA-N FIQGSAIKVFMCPS UHFFFAOYSA 2 C11H18 150.141 0 1 0.43695860326418096 CC1CCCC2C1CCC2=C 0.9181373743760645 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57224990 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h4,8-10H,1,5-7H2,2-3H3 TUJGXPVUKOXIDV-UHFFFAOYSA-N TUJGXPVUKOXIDV UHFFFAOYSA 2 C11H18 150.141 0 1 0.43682738779047703 CC1(C2CCC(C1C2)C=C)C 0.917861664435571 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 54084264 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h7-10H,3-6H2,1-2H3 MPHKOHVUQVAECC-UHFFFAOYSA-N MPHKOHVUQVAECC UHFFFAOYSA 2 C11H18 150.141 0 1 0.43682213023672584 CC(C)CC1=CC2CCC1C2 0.9178506172641441 3.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124023766 InChI=1S/C11H18/c1-7-9-4-8-5-10(9,2)6-11(7,8)3/h7-9H,4-6H2,1-3H3 FSZVUAGWDNCUEX-UHFFFAOYSA-N FSZVUAGWDNCUEX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4365040170756606 CC1C2CC3C1(CC2(C3)C)C 0.9171821979212749 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90908165 InChI=1S/C11H18/c1-11(2)5-8-3-7-4-9(6-11)10(7)8/h7-10H,3-6H2,1-2H3 GFGYVRSORRUKCL-UHFFFAOYSA-N GFGYVRSORRUKCL UHFFFAOYSA 2 C11H18 150.141 0 1 0.43649739222574496 CC1(CC2CC3C2C(C3)C1)C 0.917168277787281 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 565422 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h5,9-11H,3-4,6-7H2,1-2H3 DTGWDBPLBYGFAN-UHFFFAOYSA-N DTGWDBPLBYGFAN UHFFFAOYSA 2 C11H18 150.141 0 1 0.43642132886648394 CC(=CC1CC2CCC1C2)C 0.9170084534642526 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 10012084 InChI=1S/C11H18/c1-8(2)11-7-9-5-3-4-6-10(9)11/h9-10H,3-7H2,1-2H3/t9-,10-/m1/s1 NFIGFSNOJKLHEF-NXEZZACHSA-N NFIGFSNOJKLHEF NXEZZACHSA 2 C11H18 150.141 0 1 0.4362916943785816 CC(=C1C[C@@H]2[C@H]1CCCC2)C 0.9167360654909706 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 50936976 InChI=1S/C11H18/c1-8(2)11-7-9-5-3-4-6-10(9)11/h9-10H,3-7H2,1-2H3/t9-,10-/m0/s1 NFIGFSNOJKLHEF-UWVGGRQHSA-N NFIGFSNOJKLHEF UWVGGRQHSA 2 C11H18 150.141 0 1 0.4362916943785816 CC(=C1C[C@H]2[C@@H]1CCCC2)C 0.9167360654909706 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45095794 InChI=1S/C11H18/c1-7(2)11-6-9-4-5-10(11)8(9)3/h7,9-11H,3-6H2,1-2H3 CJFMFKLLXSBSJG-UHFFFAOYSA-N CJFMFKLLXSBSJG UHFFFAOYSA 2 C11H18 150.141 0 1 0.4362657805949792 CC(C)C1CC2CCC1C2=C 0.9166816154514037 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123447247 InChI=1S/C11H18/c1-6-4-5-7-9-8(6)10(7)11(9,2)3/h6-10H,4-5H2,1-3H3 LXPPDJMHXOJCRF-UHFFFAOYSA-N LXPPDJMHXOJCRF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4352480205518507 CC1CCC2C3C1C2C3(C)C 0.9145430981484776 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14176551 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h6-7,9-11H,2-5,8H2,1H3 ILRPQCHQWVUAPS-UHFFFAOYSA-N ILRPQCHQWVUAPS UHFFFAOYSA 2 C11H18 150.141 0 1 0.4348844328233121 CC1CC2CCCCC2C=C1 0.9137791276488878 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18461935 InChI=1S/C11H18/c1-8(2)5-11-7-9-3-4-10(11)6-9/h3,8,10-11H,4-7H2,1-2H3 HTMUIKHHQGLHSZ-UHFFFAOYSA-N HTMUIKHHQGLHSZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4347969753560974 CC(C)CC1CC2=CCC1C2 0.9135953620273433 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21677235 InChI=1S/C11H18/c1-9(2)10(3)5-7-8(6-10)11(7,9)4/h7-8H,5-6H2,1-4H3 AYCKRLFTNRNUOR-UHFFFAOYSA-N AYCKRLFTNRNUOR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4347121533142022 CC1(C2(CC3C1(C3C2)C)C)C 0.9134171339612219 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 15252084 InChI=1S/C11H18/c1-10-5-4-8-11(9-10)6-2-3-7-11/h9H,2-8H2,1H3 IXJXMFZNZVHWIE-UHFFFAOYSA-N IXJXMFZNZVHWIE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4345613063550073 CC1=CC2(CCCC2)CCC1 0.9131001743453379 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59047318 InChI=1S/C11H18/c1-10-5-8-11(9-10)6-3-2-4-7-11/h5H,2-4,6-9H2,1H3 IWMMQBRZNKMMHD-UHFFFAOYSA-N IWMMQBRZNKMMHD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4345613063550073 CC1=CCC2(C1)CCCCC2 0.9131001743453379 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21255493 InChI=1S/C11H18/c1-9-5-4-7-10-6-2-3-8-11(9)10/h4-5,9-11H,2-3,6-8H2,1H3 PYADZADJZZHWHG-UHFFFAOYSA-N PYADZADJZZHWHG UHFFFAOYSA 2 C11H18 150.141 0 1 0.4343306347653048 CC1C=CCC2C1CCCC2 0.9126154872236506 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 5370995 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2+ QZBVQKKDXGGRFX-XNWCZRBMSA-N QZBVQKKDXGGRFX XNWCZRBMSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C/1\CCC2C1CCCC2 0.9124723046094985 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 6434522 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2-/t10-,11-/m0/s1 QZBVQKKDXGGRFX-NBHJFIGHSA-N QZBVQKKDXGGRFX NBHJFIGHSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C\1/CC[C@H]2[C@H]1CCCC2 0.9124723046094985 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21160458 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2+/t10-,11-/m0/s1 QZBVQKKDXGGRFX-JZCKEKTNSA-N QZBVQKKDXGGRFX JZCKEKTNSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C/1\CC[C@H]2[C@H]1CCCC2 0.9124723046094985 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101637860 InChI=1S/C11H18/c1-2-9-7-8-10-5-3-4-6-11(9)10/h2,10-11H,3-8H2,1H3/b9-2+/t10-,11-/m1/s1 QZBVQKKDXGGRFX-DZNGSNMXSA-N QZBVQKKDXGGRFX DZNGSNMXSA 2 C11H18 150.141 0 1 0.43426249150391744 C/C=C/1\CC[C@@H]2[C@@H]1CCCC2 0.9124723046094985 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21707905 InChI=1S/C11H18/c1-8(2)11-7-9-3-5-10(11)6-4-9/h9-11H,1,3-7H2,2H3 BTHXUMZAGPOLRF-UHFFFAOYSA-N BTHXUMZAGPOLRF UHFFFAOYSA 2 C11H18 150.141 0 1 0.43423320216003874 CC(=C)C1CC2CCC1CC2 0.9124107618430096 4.5 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23572816 InChI=1S/C11H18/c1-8-7-9(2)11-6-4-3-5-10(8)11/h3-4,8-11H,5-7H2,1-2H3 OJFPGRFNBYZGMT-UHFFFAOYSA-N OJFPGRFNBYZGMT UHFFFAOYSA 2 C11H18 150.141 0 1 0.4342260694751294 CC1CC(C2C1CC=CC2)C 0.9123957746461768 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101941248 InChI=1S/C11H18/c1-8-6-10-4-3-5-11(10)7-9(8)2/h3-4,8-11H,5-7H2,1-2H3/t8-,9?,10-,11+/m1/s1 PGAVSEQUFJXJMH-UBJLHIIHSA-N PGAVSEQUFJXJMH UBJLHIIHSA 2 C11H18 150.141 0 1 0.4342260694751294 C[C@@H]1C[C@H]2C=CC[C@H]2CC1C 0.9123957746461768 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123608899 InChI=1S/C11H18/c1-8-5-10-3-4-11(6-8)9(2)7-10/h7-8,10-11H,3-6H2,1-2H3 DWAAZIAGTBPEBH-UHFFFAOYSA-N DWAAZIAGTBPEBH UHFFFAOYSA 2 C11H18 150.141 0 1 0.43419690055665255 CC1CC2CCC(C1)C(=C2)C 0.9123344849175306 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 19960733 InChI=1S/C11H18/c1-3-10-8-5-6-9(7-8)11(10)4-2/h8,10H,3-7H2,1-2H3 OWSFAONPQIMRHF-UHFFFAOYSA-N OWSFAONPQIMRHF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4338104465451676 CCC1C2CCC(=C1CC)C2 0.9115224677864537 3.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 121217372 InChI=1S/C11H18/c1-9(2)10(3)5-7-11(9,4)8-6-10/h5,7H,6,8H2,1-4H3 WBZSPQKUENRRBM-UHFFFAOYSA-N WBZSPQKUENRRBM UHFFFAOYSA 2 C11H18 150.141 0 1 0.43375808170226743 CC1(C2(CCC1(C=C2)C)C)C 0.9114124387836814 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 134881267 InChI=1S/C11H18/c1-9(2)10(3)5-7-11(9,4)8-6-10/h5,7H,6,8H2,1-4H3/t10-,11+ WBZSPQKUENRRBM-PHIMTYICSA-N WBZSPQKUENRRBM PHIMTYICSA 2 C11H18 150.141 0 1 0.43375808170226743 C[C@]12CC[C@](C1(C)C)(C=C2)C 0.9114124387836814 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123308757 InChI=1S/C11H18/c1-10(2)4-8-3-9-6-11(9,5-8)7-10/h8-9H,3-7H2,1-2H3 AXZGWJTXFZJVSO-UHFFFAOYSA-N AXZGWJTXFZJVSO UHFFFAOYSA 2 C11H18 150.141 0 1 0.433495793910921 CC1(CC2CC3CC3(C2)C1)C 0.910861319702197 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22670047 InChI=1S/C11H18/c1-10(2,3)11-6-4-9(8-11)5-7-11/h4,6,9H,5,7-8H2,1-3H3 HLWRYLIHOIJMSF-UHFFFAOYSA-N HLWRYLIHOIJMSF UHFFFAOYSA 2 C11H18 150.141 0 1 0.4334026712193074 CC(C)(C)C12CCC(C1)C=C2 0.9106656503117003 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57599482 InChI=1S/C11H18/c1-4-8-7-9-5-6-10(8)11(9,2)3/h7,9-10H,4-6H2,1-3H3 WHGLELFIXXDRTA-UHFFFAOYSA-N WHGLELFIXXDRTA UHFFFAOYSA 2 C11H18 150.141 0 1 0.43339693383549877 CCC1=CC2CCC1C2(C)C 0.9106535949214036 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12712158 InChI=1S/C11H18/c1-10(2)8-3-4-11(5-6-11)9(10)7-8/h8-9H,3-7H2,1-2H3 VZNJQQBCMQRIIO-UHFFFAOYSA-N VZNJQQBCMQRIIO UHFFFAOYSA 2 C11H18 150.141 0 1 0.4333334331389812 CC1(C2CCC3(C1C2)CC3)C 0.9105201672641011 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12712159 InChI=1S/C11H18/c1-10(2)8-3-4-11(5-6-11)9(10)7-8/h8-9H,3-7H2,1-2H3/t8-,9-/m0/s1 VZNJQQBCMQRIIO-IUCAKERBSA-N VZNJQQBCMQRIIO IUCAKERBSA 2 C11H18 150.141 0 1 0.4333334331389812 CC1([C@H]2CCC3([C@H]1C2)CC3)C 0.9105201672641011 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 100966048 InChI=1S/C11H18/c1-10(2)8-3-4-11(5-6-11)9(10)7-8/h8-9H,3-7H2,1-2H3/t8-,9+/m1/s1 VZNJQQBCMQRIIO-BDAKNGLRSA-N VZNJQQBCMQRIIO BDAKNGLRSA 2 C11H18 150.141 0 1 0.4333334331389812 CC1([C@@H]2CCC3([C@H]1C2)CC3)C 0.9105201672641011 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 129647220 InChI=1S/C11H18/c1-4-11(3)9-5-7-10(11,2)8-6-9/h5,7,9H,4,6,8H2,1-3H3 RFDMHKAKQOSRHD-UHFFFAOYSA-N RFDMHKAKQOSRHD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4330141053973339 CCC1(C2CCC1(C=C2)C)C 0.9098491958446319 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 10511014 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h3-4,8,10H,5-7,9H2,1-2H3/b4-3+,11-8+ PPLHSALLFYWIGU-GJIPYRLRSA-N PPLHSALLFYWIGU GJIPYRLRSA 2 C11H18 150.141 0 1 0.4329889943377801 C/C=C/C=C/1\CCCCC1C 0.9097964324887572 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101069780 InChI=1S/C11H18/c1-3-4-7-11-8-5-6-10(2)9-11/h3-4,7,10H,5-6,8-9H2,1-2H3/b4-3+,11-7+ GEBLNNAELORMGR-KDYKCUIDSA-N GEBLNNAELORMGR KDYKCUIDSA 2 C11H18 150.141 0 1 0.4329889943377801 C/C=C/C=C/1\CCCC(C1)C 0.9097964324887572 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21305157 InChI=1S/C11H18/c1-2-11-9-5-3-6-10(11)8-4-7-9/h2,9-10H,3-8H2,1H3 IYJSUDZFROPSDU-UHFFFAOYSA-N IYJSUDZFROPSDU UHFFFAOYSA 2 C11H18 150.141 0 1 0.43288075402986326 CC=C1C2CCCC1CCC2 0.9095689979643651 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123675956 InChI=1S/C11H18/c1-2-9-6-10-4-3-5-11(7-9)8-10/h2,10-11H,3-8H2,1H3 VRSPKBDAYQOSEZ-UHFFFAOYSA-N VRSPKBDAYQOSEZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4327501060647929 CC=C1CC2CCCC(C2)C1 0.909294480472957 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22717674 InChI=1S/C11H18/c1-8-5-6-9-7-11(8,4)10(9,2)3/h5,9H,6-7H2,1-4H3 GGLUQQXZJFTPNK-UHFFFAOYSA-N GGLUQQXZJFTPNK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4327306393717858 CC1=CCC2CC1(C2(C)C)C 0.9092535770595174 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59574159 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h9-10H,5-6H2,1-4H3 XTWQWXADGVBZDQ-UHFFFAOYSA-N XTWQWXADGVBZDQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4327306393717858 CC1=C(C2CC(C1)C2(C)C)C 0.9092535770595174 2.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 135009382 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h9-10H,5-6H2,1-4H3/t9-,10-/m1/s1 XTWQWXADGVBZDQ-NXEZZACHSA-N XTWQWXADGVBZDQ NXEZZACHSA 2 C11H18 150.141 0 1 0.4327306393717858 CC1=C([C@H]2C[C@@H](C1)C2(C)C)C 0.9092535770595174 2.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53842904 InChI=1S/C11H18/c1-11-6-8-2-3-10(11)5-9(4-8)7-11/h8-10H,2-7H2,1H3 GKJOUKRCKRKTKQ-UHFFFAOYSA-N GKJOUKRCKRKTKQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43237844144133813 CC12CC3CCC1CC(C3)C2 0.9085135388025605 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 85830762 InChI=1S/C11H18/c1-11-3-2-9-4-8(6-11)5-10(9)7-11/h8-10H,2-7H2,1H3 WXFKOYDAUPCKQG-UHFFFAOYSA-N WXFKOYDAUPCKQG UHFFFAOYSA 2 C11H18 150.141 0 1 0.43237844144133813 CC12CCC3CC(C1)CC3C2 0.9085135388025605 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123366803 InChI=1S/C11H18/c1-7-4-8-2-3-9-5-10(8)6-11(7)9/h7-11H,2-6H2,1H3 LBAJXLFIBPBBRB-UHFFFAOYSA-N LBAJXLFIBPBBRB UHFFFAOYSA 2 C11H18 150.141 0 1 0.43237844144133813 CC1CC2CCC3C1CC2C3 0.9085135388025605 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123203840 InChI=1S/C11H18/c1-7(2)6-11-8(3)9-4-5-10(9)11/h7,9-10H,4-6H2,1-3H3 MEVDPNNBFUENKI-UHFFFAOYSA-N MEVDPNNBFUENKI UHFFFAOYSA 2 C11H18 150.141 0 1 0.43222974799075176 CC1=C(C2C1CC2)CC(C)C 0.9082011041387538 2.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 129660029 InChI=1S/C11H18/c1-9(2)8-11-6-4-10(3)5-7-11/h6,8,10H,4-5,7H2,1-3H3 KGWBRMDWOQJVGX-UHFFFAOYSA-N KGWBRMDWOQJVGX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4320456468438076 CC1CCC(=CC1)C=C(C)C 0.9078142708268285 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 572691 InChI=1S/C11H18/c1-4-10-8-5-6-9(7-8)11(10,2)3/h4,8-10H,1,5-7H2,2-3H3 DTEBVEANSBDEJR-UHFFFAOYSA-N DTEBVEANSBDEJR UHFFFAOYSA 2 C11H18 150.141 0 1 0.43198439307488656 CC1(C2CCC(C2)C1C=C)C 0.9076855644135718 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 45098282 InChI=1S/C11H18/c1-4-8-7-9-5-6-10(8)11(9,2)3/h4,8-10H,1,5-7H2,2-3H3 UYTWZEIWFZCHFD-UHFFFAOYSA-N UYTWZEIWFZCHFD UHFFFAOYSA 2 C11H18 150.141 0 1 0.43198439307488656 CC1(C2CCC1C(C2)C=C)C 0.9076855644135718 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123871147 InChI=1S/C11H18/c1-8(2)11-6-9-4-3-5-10(9)7-11/h8,11H,3-7H2,1-2H3 OTLPRBJRSZWPGR-UHFFFAOYSA-N OTLPRBJRSZWPGR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4319229996239876 CC(C)C1CC2=C(C1)CCC2 0.9075565645005568 2.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21581750 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3 MXXWZRRXIDXSJD-UHFFFAOYSA-N MXXWZRRXIDXSJD UHFFFAOYSA 2 C11H18 150.141 0 1 0.4318997865648451 CC1=CCC2CCC1C2(C)C 0.9075077892229604 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124033661 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h4,9-10H,5-7H2,1-3H3/t9-,10-/m1/s1 MXXWZRRXIDXSJD-NXEZZACHSA-N MXXWZRRXIDXSJD NXEZZACHSA 2 C11H18 150.141 0 1 0.4318997865648451 CC1=CC[C@@H]2CC[C@H]1C2(C)C 0.9075077892229604 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 121216239 InChI=1S/C11H18/c1-11(2,3)10-7-8-4-5-9(10)6-8/h7-9H,4-6H2,1-3H3 MJINADKCFZQRFU-UHFFFAOYSA-N MJINADKCFZQRFU UHFFFAOYSA 2 C11H18 150.141 0 1 0.43187353883665225 CC(C)(C)C1=CC2CCC1C2 0.9074526374990527 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 85920017 InChI=1S/C11H18/c1-11-5-8-3-2-4-9(6-11)10(8)7-11/h8-10H,2-7H2,1H3 NTYJGWNWWAPZKK-UHFFFAOYSA-N NTYJGWNWWAPZKK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4317781645697979 CC12CC3CCCC(C1)C3C2 0.9072522370988808 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123710495 InChI=1S/C11H18/c1-6-4-7-8-5-11(2,3)10(8)9(6)7/h6-10H,4-5H2,1-3H3 VTYUDXCECQQDNY-UHFFFAOYSA-N VTYUDXCECQQDNY UHFFFAOYSA 2 C11H18 150.141 0 1 0.43157858399201 CC1CC2C1C3C2CC3(C)C 0.9068328784083829 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13779964 InChI=1S/C11H18/c1-11-5-4-8-6-10(11)3-2-9(8)7-11/h8-10H,2-7H2,1H3 XKDSLSZMLGILEP-UHFFFAOYSA-N XKDSLSZMLGILEP UHFFFAOYSA 2 C11H18 150.141 0 1 0.4315719647597606 CC12CCC3CC1CCC3C2 0.9068189700782289 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59448611 InChI=1S/C11H18/c1-9-6-7-10-4-2-3-5-11(10)8-9/h1,9-11H,2-8H2 NDRSASXXJAUUHC-UHFFFAOYSA-N NDRSASXXJAUUHC UHFFFAOYSA 2 C11H18 150.141 0 1 0.4315719647597606 [CH]C1CCC2CCCCC2C1 0.9068189700782289 4.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 129715721 InChI=1S/C11H18/c1-10(2)5-6-11(3,4)9-7-8(9)10/h5-7H2,1-4H3 XJQCLTCNJOCARF-UHFFFAOYSA-N XJQCLTCNJOCARF UHFFFAOYSA 2 C11H18 150.141 0 1 0.431382531971022 CC1(CCC(C2=C1C2)(C)C)C 0.9064209339210874 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91433313 InChI=1S/C11H18/c1-10(2)8-9-11-6-4-3-5-7-11/h4,6-7,10H,3,5,8-9H2,1-2H3 GQQRKKIJRAYPDN-UHFFFAOYSA-N GQQRKKIJRAYPDN UHFFFAOYSA 2 C11H18 150.141 0 1 0.43129976992794455 CC(C)CCC1=CCCC=C1 0.9062470343242801 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123356494 InChI=1S/C11H18/c1-7(2)11-5-8-4-10(3,6-11)9(8)11/h7-9H,4-6H2,1-3H3 PSEGLZAJBFCIPQ-UHFFFAOYSA-N PSEGLZAJBFCIPQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4312779378012237 CC(C)C12CC3C1C(C3)(C2)C 0.9062011606617528 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21352048 InChI=1S/C11H18/c1-11(2,3)10-6-4-7-8(5-6)9(7)10/h6-10H,4-5H2,1-3H3 CWBQOWDOHVOHJR-UHFFFAOYSA-N CWBQOWDOHVOHJR UHFFFAOYSA 2 C11H18 150.141 0 1 0.431166920081965 CC(C)(C)C1C2CC3C1C3C2 0.9059678902409213 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123642272 InChI=1S/C11H18/c1-4-7-11(3)8(2)9-5-6-10(9)11/h10H,4-7H2,1-3H3 QYLHJDZJRZMHCP-UHFFFAOYSA-N QYLHJDZJRZMHCP UHFFFAOYSA 2 C11H18 150.141 0 1 0.4311517981676758 CCCC1(C2CCC2=C1C)C 0.905936116076098 3.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123993820 InChI=1S/C11H18/c1-7-5-6-9-8(2)10(7)11(9,3)4/h8-10H,1,5-6H2,2-4H3 MTNCBGHEDOSDPC-UHFFFAOYSA-N MTNCBGHEDOSDPC UHFFFAOYSA 2 C11H18 150.141 0 1 0.4310623800596034 CC1C2CCC(=C)C1C2(C)C 0.9057482307561754 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123407134 InChI=1S/C11H18/c1-3-4-7-9-5-8-6(2)10(8)11(7)9/h6-11H,3-5H2,1-2H3 VTXCLKFXMXFCTF-UHFFFAOYSA-N VTXCLKFXMXFCTF UHFFFAOYSA 2 C11H18 150.141 0 1 0.43098292182920955 CCCC1C2C1C3C(C3C2)C 0.9055812731302552 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101408852 InChI=1S/C11H18/c1-9-6-4-5-7-11(9)8-10(11,2)3/h1,4-8H2,2-3H3/t11-/m0/s1 CFTDZEKAKZQHRS-NSHDSACASA-N CFTDZEKAKZQHRS NSHDSACASA 2 C11H18 150.141 0 1 0.4309329341649931 CC1(C[C@]12CCCCC2=C)C 0.9054762390551002 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123293638 InChI=1S/C11H18/c1-9-4-6-11(7-5-9)8-10(11,2)3/h1,4-8H2,2-3H3 JYLQIDCCPRDPNE-UHFFFAOYSA-N JYLQIDCCPRDPNE UHFFFAOYSA 2 C11H18 150.141 0 1 0.4309329341649931 CC1(CC12CCC(=C)CC2)C 0.9054762390551002 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 134935166 InChI=1S/C11H18/c1-9-6-4-5-7-11(9)8-10(11,2)3/h1,4-8H2,2-3H3 CFTDZEKAKZQHRS-UHFFFAOYSA-N CFTDZEKAKZQHRS UHFFFAOYSA 2 C11H18 150.141 0 1 0.4309329341649931 CC1(CC12CCCCC2=C)C 0.9054762390551002 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59977682 InChI=1S/C11H18/c1-3-7-6(2)10-8-4-5-9(8)11(7)10/h6-11H,3-5H2,1-2H3 GHNXNPHGZQVKND-UHFFFAOYSA-N GHNXNPHGZQVKND UHFFFAOYSA 2 C11H18 150.141 0 1 0.4309260282433546 CCC1C(C2C1C3C2CC3)C 0.9054617283332298 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14191815 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7?,9-,10-/m0/s1 DHOPOWMHAWJFCC-IVNRZZHDSA-N DHOPOWMHAWJFCC IVNRZZHDSA 2 C11H18 150.141 0 1 0.4309180998839822 CC1C[C@H]2C[C@@H](C1=C)C2(C)C 0.9054450692652932 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 58892120 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7-,9+,10+/m1/s1 DHOPOWMHAWJFCC-JEZHCXPESA-N DHOPOWMHAWJFCC JEZHCXPESA 2 C11H18 150.141 0 1 0.4309180998839822 C[C@@H]1C[C@H]2C[C@@H](C1=C)C2(C)C 0.9054450692652932 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90692804 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7?,9-,10-/m1/s1 DHOPOWMHAWJFCC-RWBYNWAKSA-N DHOPOWMHAWJFCC RWBYNWAKSA 2 C11H18 150.141 0 1 0.4309180998839822 CC1C[C@@H]2C[C@H](C1=C)C2(C)C 0.9054450692652932 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91575711 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7-,9-,10-/m1/s1 DHOPOWMHAWJFCC-SZEHBUNVSA-N DHOPOWMHAWJFCC SZEHBUNVSA 2 C11H18 150.141 0 1 0.4309180998839822 C[C@@H]1C[C@@H]2C[C@H](C1=C)C2(C)C 0.9054450692652932 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101072623 InChI=1S/C11H18/c1-7-5-9-6-10(8(7)2)11(9,3)4/h7,9-10H,2,5-6H2,1,3-4H3/t7-,9-,10-/m0/s1 DHOPOWMHAWJFCC-HGNGGELXSA-N DHOPOWMHAWJFCC HGNGGELXSA 2 C11H18 150.141 0 1 0.4309180998839822 C[C@H]1C[C@H]2C[C@@H](C1=C)C2(C)C 0.9054450692652932 3.4 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 550088 InChI=1S/C11H18/c1-5-10-9(2)7-6-8-11(10,3)4/h5,10H,1-2,6-8H2,3-4H3 YRBXRKRLOGXJAN-UHFFFAOYSA-N YRBXRKRLOGXJAN UHFFFAOYSA 2 C11H18 150.141 0 1 0.4307405585015915 CC1(CCCC(=C)C1C=C)C 0.905072019330005 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123378491 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h9-10H,1,4-7H2,2-3H3 IZMLWSUALMBADQ-UHFFFAOYSA-N IZMLWSUALMBADQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.43059095699791866 CC1(C2CCC1C(=C)CC2)C 0.9047576766651421 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123808569 InChI=1S/C11H18/c1-8-9-5-4-6-10(7-9)11(8,2)3/h9-10H,1,4-7H2,2-3H3 SMQNACHUZWRGIX-UHFFFAOYSA-N SMQNACHUZWRGIX UHFFFAOYSA 2 C11H18 150.141 0 1 0.43059095699791866 CC1(C2CCCC(C2)C1=C)C 0.9047576766651421 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 135046245 InChI=1S/C11H18/c1-8-4-5-9-6-7-10(8)11(9,2)3/h9-10H,1,4-7H2,2-3H3/t9-,10-/m1/s1 IZMLWSUALMBADQ-NXEZZACHSA-N IZMLWSUALMBADQ NXEZZACHSA 2 C11H18 150.141 0 1 0.43059095699791866 CC1([C@H]2CC[C@@H]1C(=C)CC2)C 0.9047576766651421 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57564923 InChI=1S/C11H18/c1-11(2)6-7-5-10(11)9-4-3-8(7)9/h7-10H,3-6H2,1-2H3 FTZTUVXMIBZSNK-UHFFFAOYSA-N FTZTUVXMIBZSNK UHFFFAOYSA 2 C11H18 150.141 0 1 0.4304733373833127 CC1(CC2CC1C3C2CC3)C 0.9045105343424535 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123226300 InChI=1S/C11H18/c1-6-8-4-3-5-9-7(2)10(6)11(8)9/h6-11H,3-5H2,1-2H3 NWKJATZRYMAKCH-UHFFFAOYSA-N NWKJATZRYMAKCH UHFFFAOYSA 2 C11H18 150.141 0 1 0.4304674361149101 CC1C2CCCC3C2C1C3C 0.9044981345978641 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123509812 InChI=1S/C11H18/c1-9(2)10-3-5-11(6-4-10)7-8-11/h3,9H,4-8H2,1-2H3 DMMXCAQTGXULNI-UHFFFAOYSA-N DMMXCAQTGXULNI UHFFFAOYSA 2 C11H18 150.141 0 1 0.430403035336706 CC(C)C1=CCC2(CC1)CC2 0.90436281568901 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123696233 InChI=1S/C11H18/c1-9(2)10-3-5-11(6-4-10)7-8-11/h3-8H2,1-2H3 HWLLKRRBLKDJHA-UHFFFAOYSA-N HWLLKRRBLKDJHA UHFFFAOYSA 2 C11H18 150.141 0 1 0.430403035336706 CC(=C1CCC2(CC1)CC2)C 0.90436281568901 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123875202 InChI=1S/C11H18/c1-9(2)10-4-3-5-11(8-10)6-7-11/h8-9H,3-7H2,1-2H3 FVDYJGBLJUWPOB-UHFFFAOYSA-N FVDYJGBLJUWPOB UHFFFAOYSA 2 C11H18 150.141 0 1 0.430403035336706 CC(C)C1=CC2(CCC1)CC2 0.90436281568901 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91009475 InChI=1S/C11H18/c1-7-3-9-6-11(5-7)8(2)4-10(9)11/h7-10H,3-6H2,1-2H3 HEZWWNWRCKEZDO-UHFFFAOYSA-N HEZWWNWRCKEZDO UHFFFAOYSA 2 C11H18 150.141 0 1 0.43039355032147064 CC1CC2CC3(C1)C2CC3C 0.9043428857759266 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123781808 InChI=1S/C11H18/c1-7-3-10-9-4-8(5-9)6-11(7,10)2/h7-10H,3-6H2,1-2H3 WZGNCBVQYFLGLO-UHFFFAOYSA-N WZGNCBVQYFLGLO UHFFFAOYSA 2 C11H18 150.141 0 1 0.43039355032147064 CC1CC2C1(CC3CC2C3)C 0.9043428857759266 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 56990468 InChI=1S/C11H18/c1-7-5-9-6-10(7)11(3,4)8(9)2/h7,10H,5-6H2,1-4H3 HZHQTVXZOWKLQU-UHFFFAOYSA-N HZHQTVXZOWKLQU UHFFFAOYSA 2 C11H18 150.141 0 1 0.4301280057120618 CC1CC2=C(C(C1C2)(C)C)C 0.9037849234686482 2.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 22495031 InChI=1S/C11H18/c1-3-11(4-2)9-5-6-10(11)8-7-9/h5-6,9-10H,3-4,7-8H2,1-2H3 LKKBIMGGAFUJOM-UHFFFAOYSA-N LKKBIMGGAFUJOM UHFFFAOYSA 2 C11H18 150.141 0 1 0.429874465504166 CCC1(C2CCC1C=C2)CC 0.9032521848086534 4.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 60070330 InChI=1S/C11H18/c1-3-10-6-9-4-5-11(7-9)8(10)2/h9,11H,3-7H2,1-2H3 HNEZTSFDMWDQBU-UHFFFAOYSA-N HNEZTSFDMWDQBU UHFFFAOYSA 2 C11H18 150.141 0 1 0.42946080914244555 CCC1=C(C2CCC(C2)C1)C 0.9023830101019265 3.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91601295 InChI=1S/C11H18/c1-7-8(2)11-5-3-4-9(7)10(11)6-11/h7-10H,3-6H2,1-2H3 GKAHLSWRTLZLHZ-UHFFFAOYSA-N GKAHLSWRTLZLHZ UHFFFAOYSA 2 C11H18 150.141 0 1 0.42932999798016186 CC1C(C23CCCC1C2C3)C 0.9021081497005496 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123990590 InChI=1S/C11H18/c1-7-3-9-4-10-6-11(10,5-9)8(7)2/h7-10H,3-6H2,1-2H3 GUEIUOBDOAJTDM-UHFFFAOYSA-N GUEIUOBDOAJTDM UHFFFAOYSA 2 C11H18 150.141 0 1 0.42930749573186405 CC1CC2CC3CC3(C2)C1C 0.9020608679786305 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124020357 InChI=1S/C11H18/c1-8-3-5-10-6-4-9(2)11(10)7-8/h8,10-11H,2-7H2,1H3 BSFNOPYZQBZJAQ-UHFFFAOYSA-N BSFNOPYZQBZJAQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286361622717222 CC1CCC2CCC(=C)C2C1 0.9006502621779415 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 12599191 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-7,11H,3-4,8-9H2,1-2H3 KHHHBPCDUARBIT-UHFFFAOYSA-N KHHHBPCDUARBIT UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1CC=CC=C1C 0.9005967396008019 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 14789700 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-6,9-10H,3-4,7-8H2,1-2H3 OIOQFPAPSFGVQY-UHFFFAOYSA-N OIOQFPAPSFGVQY UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1=CC=CCC1C 0.9005967396008019 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23207498 InChI=1S/C11H18/c1-3-10(2)9-11-7-5-4-6-8-11/h4-5,7,10H,3,6,8-9H2,1-2H3 GHDSIUZAPGRCBR-UHFFFAOYSA-N GHDSIUZAPGRCBR UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCC(C)CC1=CC=CCC1 0.9005967396008019 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123765479 InChI=1S/C11H18/c1-3-6-11-8-5-7-10(4-2)9-11/h5,7-8,11H,3-4,6,9H2,1-2H3 RSEKBOMJFUQZCI-UHFFFAOYSA-N RSEKBOMJFUQZCI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCC1CC(=CC=C1)CC 0.9005967396008019 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 125507495 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-6,9-10H,3-4,7-8H2,1-2H3/t10-/m0/s1 OIOQFPAPSFGVQY-JTQLQIEISA-N OIOQFPAPSFGVQY JTQLQIEISA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1=CC=CC[C@@H]1C 0.9005967396008019 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 125507496 InChI=1S/C11H18/c1-3-4-8-11-9-6-5-7-10(11)2/h5-6,9-10H,3-4,7-8H2,1-2H3/t10-/m1/s1 OIOQFPAPSFGVQY-SNVBAGLBSA-N OIOQFPAPSFGVQY SNVBAGLBSA 2 C11H18 150.141 0 1 0.4286106898846887 CCCCC1=CC=CC[C@H]1C 0.9005967396008019 3.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23532644 InChI=1S/C11H18/c1-9-5-6-10-3-2-4-11(7-9)8-10/h5,10-11H,2-4,6-8H2,1H3 GUKDLNHDNXYLFX-UHFFFAOYSA-N GUKDLNHDNXYLFX UHFFFAOYSA 2 C11H18 150.141 0 1 0.4285640175287663 CC1=CCC2CCCC(C2)C1 0.9004986716511095 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 59718050 InChI=1S/C11H18/c1-9-5-6-10-3-2-4-11(7-9)8-10/h7,10-11H,2-6,8H2,1H3 XVOOEXAUFUHHAI-UHFFFAOYSA-N XVOOEXAUFUHHAI UHFFFAOYSA 2 C11H18 150.141 0 1 0.4285640175287663 CC1=CC2CCCC(C2)CC1 0.9004986716511095 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 57465957 InChI=1S/C11H18/c1-3-10-7-9-4-5-11(10)8(2)6-9/h4-5,8-11H,3,6-7H2,1-2H3 GXBGJEJMEDDSGC-UHFFFAOYSA-N GXBGJEJMEDDSGC UHFFFAOYSA 2 C11H18 150.141 0 1 0.42849786976115634 CCC1CC2CC(C1C=C2)C 0.9003596819682871 4.0 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53787568 InChI=1S/C11H18/c1-8-6-9(2)11(4-5-11)10(3)7-8/h8,10H,2,4-7H2,1,3H3/t8-,10-/m1/s1 DZPMHWVRKRPDPY-PSASIEDQSA-N DZPMHWVRKRPDPY PSASIEDQSA 2 C11H18 150.141 0 1 0.4284786326772819 C[C@H]1C[C@H](C2(CC2)C(=C)C1)C 0.9003192610095345 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53787569 InChI=1S/C11H18/c1-8-6-9(2)11(4-5-11)10(3)7-8/h8,10H,2,4-7H2,1,3H3/t8-,10+/m1/s1 DZPMHWVRKRPDPY-SCZZXKLOSA-N DZPMHWVRKRPDPY SCZZXKLOSA 2 C11H18 150.141 0 1 0.4284786326772819 C[C@H]1C[C@@H](C2(CC2)C(=C)C1)C 0.9003192610095345 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71333351 InChI=1S/C11H18/c1-4-5-11-7-6-9(2)10(3)8-11/h4-5,11H,6-8H2,1-3H3 WZJIECIBPQXTRP-UHFFFAOYSA-N WZJIECIBPQXTRP UHFFFAOYSA 2 C11H18 150.141 0 1 0.42847087595358063 CC=CC1CCC(=C(C1)C)C 0.9003029625824532 2.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91171322 InChI=1S/C11H18/c1-4-5-11-8-9(2)6-7-10(11)3/h4-5,9H,6-8H2,1-3H3 WXFMEYOTAOCAMU-UHFFFAOYSA-N WXFMEYOTAOCAMU UHFFFAOYSA 2 C11H18 150.141 0 1 0.42847087595358063 CC=CC1=C(CCC(C1)C)C 0.9003029625824532 3.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 121217794 InChI=1S/C11H18/c1-4-5-11-7-6-9(2)10(3)8-11/h4-5,11H,6-8H2,1-3H3/b5-4+ WZJIECIBPQXTRP-SNAWJCMRSA-N WZJIECIBPQXTRP SNAWJCMRSA 2 C11H18 150.141 0 1 0.42847087595358063 C/C=C/C1CCC(=C(C1)C)C 0.9003029625824532 2.9 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 20829159 InChI=1S/C11H18/c1-4-11(3)8(2)9-5-6-10(11)7-9/h4,8-10H,1,5-7H2,2-3H3 RQCJXHMELFJMNP-UHFFFAOYSA-N RQCJXHMELFJMNP UHFFFAOYSA 2 C11H18 150.141 0 1 0.42841595883364386 CC1C2CCC(C2)C1(C)C=C 0.9001875707354215 4.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18318751 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h9H,2-8H2,1H3 PLBGXHGUKNIBMN-UHFFFAOYSA-N PLBGXHGUKNIBMN UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1=C2CCC(C2)C1 0.9001749570932814 3.2 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 21584947 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h5,10-11H,2-4,6-8H2,1H3 VXTQJJBIFDHBDJ-UHFFFAOYSA-N VXTQJJBIFDHBDJ UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1CC2=CCC1C2 0.9001749570932814 3.6 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 23160178 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h6,9-10H,2-5,7-8H2,1H3 CWQOMYDXKPUWBQ-UHFFFAOYSA-N CWQOMYDXKPUWBQ UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1CC2CC=C1C2 0.9001749570932814 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91162348 InChI=1S/C11H18/c1-2-3-4-10-7-9-5-6-11(10)8-9/h7,10-11H,2-6,8H2,1H3 JTQMHNFZLPHURA-UHFFFAOYSA-N JTQMHNFZLPHURA UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC1C=C2CCC1C2 0.9001749570932814 3.7 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 91207147 InChI=1S/C11H18/c1-2-3-6-11-7-4-10(9-11)5-8-11/h4H,2-3,5-9H2,1H3 CEZDIUNJZNSHDO-UHFFFAOYSA-N CEZDIUNJZNSHDO UHFFFAOYSA 2 C11H18 150.141 0 1 0.42840995576743024 CCCCC12CCC(=CC1)C2 0.9001749570932814 3.8 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 53943896 InChI=1S/C11H18/c1-3-10-8-5-6-9(7-8)11(10)4-2/h8-9H,3-7H2,1-2H3 IZSYQYCYPASJAV-UHFFFAOYSA-N IZSYQYCYPASJAV UHFFFAOYSA 2 C11H18 150.141 0 1 0.4283800285696297 CCC1=C(C2CCC1C2)CC 0.9001120740681945 3.1 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 10909743 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10-/m1/s1 ZWQAIGAZCBVYRW-NXEZZACHSA-N ZWQAIGAZCBVYRW NXEZZACHSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CC[C@@H]2C[C@H]1C2(C)C 0.9000328183211529 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13346626 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3 ZWQAIGAZCBVYRW-UHFFFAOYSA-N ZWQAIGAZCBVYRW UHFFFAOYSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CCC2CC1C2(C)C 0.9000328183211529 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 13346627 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10+/m0/s1 ZWQAIGAZCBVYRW-VHSXEESVSA-N ZWQAIGAZCBVYRW VHSXEESVSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CC[C@H]2C[C@H]1C2(C)C 0.9000328183211529 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18649415 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9-,10-/m0/s1 ZWQAIGAZCBVYRW-UWVGGRQHSA-N ZWQAIGAZCBVYRW UWVGGRQHSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CC[C@H]2C[C@@H]1C2(C)C 0.9000328183211529 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 18736429 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9?,10-/m0/s1 ZWQAIGAZCBVYRW-AXDSSHIGSA-N ZWQAIGAZCBVYRW AXDSSHIGSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CCC2C[C@@H]1C2(C)C 0.9000328183211529 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71355544 InChI=1S/C11H18/c1-4-8-5-6-9-7-10(8)11(9,2)3/h5,9-10H,4,6-7H2,1-3H3/t9?,10-/m1/s1 ZWQAIGAZCBVYRW-QVDQXJPCSA-N ZWQAIGAZCBVYRW QVDQXJPCSA 2 C11H18 150.141 0 1 0.42834230928981987 CCC1=CCC2C[C@H]1C2(C)C 0.9000328183211529 3.3 -pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 58388582 InChI=1S/C7H12BN2O2/c1-7(2)5(6(11)10-7)3-8-12-4-9/h4-5,9H,3H2,1-2H3,(H,10,11)/t5-/m0/s1 XIHJCRXAGNALRG-YFKPBYRVSA-N XIHJCRXAGNALRG YFKPBYRVSA 2 C7H12BN2O2 167.099 0 4 1.5470427531052695 [B](C[C@H]1C(=O)NC1(C)C)OC=N 1.0 NA -pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 58388594 InChI=1S/C7H12BN2O2/c1-7(2)5(6(12)10-7)3-9-8-4-11/h4-5,9H,3H2,1-2H3,(H,10,12)/t5-/m0/s1 PWRLPWKSXSARSR-YFKPBYRVSA-N PWRLPWKSXSARSR YFKPBYRVSA 2 C7H12BN2O2 167.099 0 4 1.498351308532521 [B](C=O)NC[C@H]1C(=O)NC1(C)C 0.9685261157295016 NA +name sample_name ExplPeaks FormulasOfExplPeaks FragmenterScore FragmenterScore_Values IUPACName Identifier InChI InChIKey InChIKey1 InChIKey2 MaximumTreeDepth MolecularFormula MonoisotopicMass NoExplPeaks NumberPeaksUsed OfflineMetFusionScore SMILES Score XlogP3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71774044 InChI=1S/C8H20S/c1-5-7-9(3,4)8-6-2/h5-8H2,1-4H3 OPMSGHPOQIQQRS-UHFFFAOYSA-N OPMSGHPOQIQQRS UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.37031340993170037 CCCS(C)(C)CCC 1.0 2.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 90984195 InChI=1S/C8H20S/c1-5-7-8-9(3,4)6-2/h5-8H2,1-4H3 HCGXHQGSWBNABQ-UHFFFAOYSA-N HCGXHQGSWBNABQ UHFFFAOYSA 2 C8H20S 148.129 0 1 0.37031340993170037 CCCCS(C)(C)CC 1.0 2.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 118334050 InChI=1S/C8H20S/c1-8(2)6-7-9(3,4)5/h8H,6-7H2,1-5H3 DFXVYXYADDYUJD-UHFFFAOYSA-N DFXVYXYADDYUJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36926576244719395 CC(C)CCS(C)(C)C 0.9971709166981028 2.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123293059 InChI=1S/C8H20S/c1-6-7-8-9(2,3,4)5/h2,6-8H2,1,3-5H3 VKPVIYIHVYLQST-UHFFFAOYSA-N VKPVIYIHVYLQST UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3684945074886764 CCCCS(=C)(C)(C)C 0.995088208003703 2.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123234955 InChI=1S/C8H20S/c1-5-6-7-8-9(2,3)4/h5-8H2,1-4H3 DOMKJZGKNOYRJJ-UHFFFAOYSA-N DOMKJZGKNOYRJJ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3683393688910061 CCCCCS(C)(C)C 0.9946692693600852 2.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 89554176 InChI=1S/C8H20S/c1-6-8(2)7-9(3,4)5/h8H,6-7H2,1-5H3 VYPWEAXBOOOKCI-UHFFFAOYSA-N VYPWEAXBOOOKCI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36709061213382005 CCC(C)CS(C)(C)C 0.9912971075001721 2.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123581531 InChI=1S/C8H20S/c1-6-9(4,5)7-8(2)3/h8H,6-7H2,1-5H3 HCQWOWHBTFNYPP-UHFFFAOYSA-N HCQWOWHBTFNYPP UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36709061213382005 CCS(C)(C)CC(C)C 0.9912971075001721 2.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 87264764 InChI=1S/C8H20S/c1-5-8-9(4,6-2)7-3/h5-8H2,1-4H3 FEBVEQKYAVNHNG-UHFFFAOYSA-N FEBVEQKYAVNHNG UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36652111503388624 CCCS(C)(CC)CC 0.9897592288150905 2.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123984437 InChI=1S/C8H20S/c1-6-7-9(4,5)8(2)3/h8H,6-7H2,1-5H3 YKCWUJTZJUTSRN-UHFFFAOYSA-N YKCWUJTZJUTSRN UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3664270843356405 CCCS(C)(C)C(C)C 0.9895053068783637 2.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123872005 InChI=1S/C8H20S/c1-6-7-8(2)9(3,4)5/h8H,6-7H2,1-5H3 KBFUVSMTQRNXGQ-UHFFFAOYSA-N KBFUVSMTQRNXGQ UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3663869306245073 CCCC(C)S(C)(C)C 0.9893968751822483 2.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123948136 InChI=1S/C8H20S/c1-7-9(5,6)8(2,3)4/h7H2,1-6H3 ZYNXVEVNBFJHMI-UHFFFAOYSA-N ZYNXVEVNBFJHMI UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3656751432291684 CCS(C)(C)C(C)(C)C 0.9874747536056352 2.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123803452 InChI=1S/C8H20S/c1-8(2,3)7-9(4,5)6/h7H2,1-6H3 ZHZXMNSILACQJD-UHFFFAOYSA-N ZHZXMNSILACQJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36455825243445783 CC(C)(C)CS(C)(C)C 0.9844586846090613 2.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123238142 InChI=1S/C8H20S/c1-8(2,3)9(4,5,6)7/h4H2,1-3,5-7H3 MHTHCHOFVCHNNE-UHFFFAOYSA-N MHTHCHOFVCHNNE UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3639692824707562 CC(C)(C)S(=C)(C)(C)C 0.9828682211046199 2.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 123783676 InChI=1S/C8H20S/c1-7(2)8(3)9(4,5)6/h7-8H,1-6H3 ZCBRJDQJQQIBLD-UHFFFAOYSA-N ZCBRJDQJQQIBLD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36132433279984155 CC(C)C(C)S(C)(C)C 0.9757257585310866 2.7 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 124024892 InChI=1S/C8H20S/c1-6-9(5,7-2)8(3)4/h8H,6-7H2,1-5H3 DDEBKFCAMMLLID-UHFFFAOYSA-N DDEBKFCAMMLLID UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.36108097450101784 CCS(C)(CC)C(C)C 0.9750685900562301 2.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 71333882 InChI=1S/C8H20S/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3 SXWKZTWDTIPKBA-UHFFFAOYSA-N SXWKZTWDTIPKBA UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3572449605858658 CCS(CC)(CC)CC 0.9647097593677613 2.4 +pos_27_winter_Marpol_27_2.E.3_01_17272:1 1_metfrag_result NA NA 0.0 NA NA 101143022 InChI=1S/C8H20S/c1-7(2)9(5,6)8(3)4/h7-8H,1-6H3 UNWDWRIMCKJGJD-UHFFFAOYSA-N UNWDWRIMCKJGJD UHFFFAOYSA 2 C8H20S 148.128572 0 1 0.3555577980035878 CC(C)S(C)(C)C(C)C 0.960153719707763 2.5 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 NA 123568211 InChI=1S/C7H18OS/c1-9(2,3)7-5-4-6-8/h8H,4-7H2,1-3H3 BNLKZPOOXDSOSY-UHFFFAOYSA-N BNLKZPOOXDSOSY UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022857009601882056 CS(C)(C)CCCCO 1.9899872329080805 0.9 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 NA 123308333 InChI=1S/C7H18OS/c1-7(5-6-8)9(2,3)4/h7-8H,5-6H2,1-4H3 RTUNNSJJHQVEDQ-UHFFFAOYSA-N RTUNNSJJHQVEDQ UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.022805153560191912 CC(CCO)S(C)(C)C 1.987741233973112 1.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 NA 123245344 InChI=1S/C7H18OS/c1-5-9(3,4)7-6-8-2/h5-7H2,1-4H3 BUTLEZPSEDCLSW-UHFFFAOYSA-N BUTLEZPSEDCLSW UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02276829236137816 CCS(C)(C)CCOC 1.9861446945809993 1.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 NA 126638770 InChI=1S/C7H18OS/c1-5-8-6-7-9(2,3)4/h5-7H2,1-4H3 SYRVDUPDGZOMBC-UHFFFAOYSA-N SYRVDUPDGZOMBC UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02276829236137816 CCOCCS(C)(C)C 1.9861446945809993 1.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 NA 123525692 InChI=1S/C7H18OS/c1-6-9(4,5)8-7(2)3/h7H,6H2,1-5H3 COLZSXHTNPWOHW-UHFFFAOYSA-N COLZSXHTNPWOHW UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02275312894277992 CCS(C)(C)OC(C)C 1.985487933653784 2.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 NA 58695816 InChI=1S/C7H18OS/c1-5-9(4,8)6-7(2)3/h7-8H,5-6H2,1-4H3 YVEZQQHMNVRXPO-UHFFFAOYSA-N YVEZQQHMNVRXPO UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02274951973257665 CCS(C)(CC(C)C)O 1.9853316108414674 2.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C6H15OS]+H+ 243.8665625838086 272.0 NA 89211123 InChI=1S/C7H18OS/c1-5-6-7-9(2,3,4)8/h5-7H2,1-4H3 BGTWRHYGGYOOIX-UHFFFAOYSA-N BGTWRHYGGYOOIX UHFFFAOYSA 2 C7H18OS 150.107836 1 1 0.02269501983120293 CCCCS(=O)(C)(C)C 1.982971100543117 1.6 +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result 136.090178471023_999.0 136.090178471023:[C5H8BN4]+H+ 217.19878773449526 348.0 NA 123610277 InChI=1S/C6H11BN4/c1-2-3(8)4(9)5(10)6(2)11-7/h2-3,9-10H,7-8H2,1H3 OJJUQUSLUAKVQC-UHFFFAOYSA-N OJJUQUSLUAKVQC UHFFFAOYSA 2 C6H11BN4 150.107676 1 1 0.02289361473950193 BN=C1C(C(C(=N)C1=N)N)C 1.882218719599126 NA +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA NA 22620779 InChI=1S/C8H13BNO/c9-10-3-1-7(2-4-10)8(5-10)6-11-8/h7H,1-6H2/q+1 PLFWYAVASHIDNJ-UHFFFAOYSA-N PLFWYAVASHIDNJ UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.023088186233210052 [B][N+]12CCC(CC1)C3(C2)CO3 1.0 NA +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA NA 88891894 InChI=1S/C8H13BNO/c1-3-8-4-6-10(7-5-8)9-11-2/h1,8H,4-7H2,2H3 KMQRCHOIXNGVRQ-UHFFFAOYSA-N KMQRCHOIXNGVRQ UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.023065238346605097 [B](N1CCC(CC1)C#C)OC 0.9990060766847095 NA +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA NA 68349908 InChI=1S/C8H13BNO/c1-2-5-10-6-3-8(9-11)4-7-10/h3,6-7,11H,2,4-5H2,1H3/q+1 SQSPCGRPLQBVME-UHFFFAOYSA-N SQSPCGRPLQBVME UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.02302060402977264 B(=C1CC=[N+](C=C1)CCC)O 0.9970728664974037 NA +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA NA 68196356 InChI=1S/C8H13BNO/c1-7(2)10-5-3-8(9-11)4-6-10/h3,5-7,11H,4H2,1-2H3/q+1 MTVNCMONVSIFOD-UHFFFAOYSA-N MTVNCMONVSIFOD UHFFFAOYSA 2 C8H13BNO 150.109019 0 1 0.023020198217323335 B(=C1CC=[N+](C=C1)C(C)C)O 0.9970552898698936 NA +pos_27_winter_Marpol_27_2.E.3_01_17272:2 2_metfrag_result NA NA 0.0 NA NA 24750697 InChI=1S/C7H14F2N/c1-10(7(8)9)5-3-2-4-6-10/h7H,2-6H2,1H3/q+1 SIBIOKOZJHIJMS-UHFFFAOYSA-N SIBIOKOZJHIJMS UHFFFAOYSA 2 C7H14F2N 150.109431 0 1 0.02300285838009138 C[N+]1(CCCCC1)C(F)F 0.9963042634767066 2.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 5366868 InChI=1S/C6H17NP2/c1-8-5-3-7-4-6-9-2/h7-9H,3-6H2,1-2H3 RVTLJXOPJDPRHE-UHFFFAOYSA-N RVTLJXOPJDPRHE UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.45140772010205 CPCCNCCPC 1.0 -0.8 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 58378282 InChI=1S/C7H10BN2O2/c1-10(2)7-4-3-6(5-9-7)12-8-11/h3-5,11H,1-2H3 QHOASYSLTRWFLE-UHFFFAOYSA-N QHOASYSLTRWFLE UHFFFAOYSA 2 C7H10BN2O2 165.083533 0 4 1.4368415504803755 [B](O)OC1=CN=C(C=C1)N(C)C 0.9899641090370869 NA +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 118466038 InChI=1S/C6H17NP2/c1-2-3-4-5-7-6(8)9/h6-7H,2-5,8-9H2,1H3 MUPHWFJAEIJEIH-UHFFFAOYSA-N MUPHWFJAEIJEIH UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.4012564221042403 CCCCCNC(P)P 0.9654464439569856 1.2 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 118465823 InChI=1S/C6H17NP2/c1-5(2)3-4-7-6(8)9/h5-7H,3-4,8-9H2,1-2H3 KXVGLETZDOCVAI-UHFFFAOYSA-N KXVGLETZDOCVAI UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.3874310492195352 CC(C)CCNC(P)P 0.9559209517791344 1.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 88561256 InChI=1S/C6H17NP2/c1-2-3-4-5-7-9-6-8/h7,9H,2-6,8H2,1H3 NYXBRAOBECJQFG-UHFFFAOYSA-N NYXBRAOBECJQFG UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.3772262996491444 CCCCCNPCP 0.9488900193753346 1.3 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 59378717 InChI=1S/C6H17NP2/c1-2-7(3-5-8)4-6-9/h2-6,8-9H2,1H3 DJYGWJAVNHDNOO-UHFFFAOYSA-N DJYGWJAVNHDNOO UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.3675250933503336 CCN(CCP)CCP 0.9422060213750147 0.0 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 88561255 InChI=1S/C6H17NP2/c1-3-4-6(2)7-9-5-8/h6-7,9H,3-5,8H2,1-2H3 WKJYQRAZFDCION-UHFFFAOYSA-N WKJYQRAZFDCION UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.3385972310958758 CCCC(C)NPCP 0.922275121288288 1.1 +pos_27_winter_Marpol_27_2.E.3_01_17272:3 3_metfrag_result NA NA 0.0 NA NA 134850208 InChI=1S/C6H17NP2/c1-2-3-4-7(5-8)6-9/h2-6,8-9H2,1H3 IPTFVYBOOPTMSN-UHFFFAOYSA-N IPTFVYBOOPTMSN UHFFFAOYSA 2 C6H17NP2 165.083624 0 4 1.3261173348983708 CCCCN(CP)CP 0.913676644082567 1.1