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PFAS Library_2021-11-22_14-16-54.sky.zip

NCSU Baker Lab - PFAS Library

Document Summary

 

Small Molecule Precursor List

 
Molecule List Note/Annotations
 
PFAS (-) SIL 
Molecule Note/Annotations
Precursor Note/Annotations
SIL-PFOS 506.9612506.9612SIL-PFOS1-506.9617506.9612506.96121
SIL-PFHxS 401.9524401.9524SIL-PFHxS1-401.9529401.9524401.95241
SIL-PFBS 301.9579301.9579SIL-PFBS1-301.9584301.9579301.95791
SIL-PFTeDA (deprotonated) 714.9463714.9463SIL-PFTeDA (deprotonated)1-714.9468714.9463714.94631
SIL-PFTeDA 669.9577669.9577SIL-PFTeDA1-669.9582669.9577669.95771
SIL-PFDoA (deprotonated) 614.9546614.9546SIL-PFDoA (deprotonated)1-614.9551614.9546614.95461
SIL-PFDoA 569.9649569.9649SIL-PFDoA1-569.9654569.9649569.96491
SIL-PFUdA 524.9859524.9859SIL-PFUdA1-524.9864524.9859524.98591
SIL-PFDA 473.9858473.9858SIL-PFDA1-473.9863473.9858473.98581
SIL-PFNA 427.0000427.0000SIL-PFNA1-427.0005427.0000427.00001
SIL-PFOA 376.0075376.0075SIL-PFOA1-376.0080376.0075376.00751
SIL-PFHxA 272.9962272.9962SIL-PFHxA1-272.9967272.9962272.99621
SIL-PFHpA 321.9902321.9902SIL-PFHpA1-321.9907321.9902321.99021
SIL-GenX 286.9796286.9796SIL-GenX1-286.9801286.9796286.97961
PFAS (-) PFCA 
Molecule Note/Annotations
Precursor Note/Annotations
PFTeDAC14HF27O2714.1155713.9545PFTeDA1-668.9574714.1155713.95451
PFTeDAC14HF27O2714.1155713.9545PFTeDA1-712.9473714.1155713.95451
PFDoAC12HF23O2614.1002613.9609PFDoA1-568.9638614.1002613.96091
PFDoAC12HF23O2614.1002613.9609PFDoA1-612.9537614.1002613.96091
PFUdAC11HF21O2564.0926563.9641PFUdA1-518.9670564.0926563.96411
PFUdAC11HF21O2564.0926563.9641PFUdA1-562.9568564.0926563.96411
PFDAC10HF19O2514.0849513.9673PFDA1-468.9702514.0849513.96731
PFDAC10HF19O2514.0849513.9673PFDA1-512.9600514.0849513.96731
PFNAC9HF17O2464.0772463.9705PFNA1-418.9734464.0772463.97051
PFNAC9HF17O2464.0772463.9705PFNA1-462.9632464.0772463.97051
PFOAC8HF15O2414.0696413.9737PFOA1-368.9766414.0696413.97371
PFHxAC6HF11O2314.0543313.9801PFHxA1-268.9830314.0543313.98011
PFHpAC7HF13O2364.0619363.9769PFHpA1-318.9798364.0619363.97691
PFBAC4HF7O2214.0390213.9865PFBA1-168.9894214.0390213.98651
PFPeAC5HF9O2264.0466263.9833PFPeA1-218.9862264.0466263.98331
PFTrDAC13HF25O2664.1079663.9577PFTrDA1-618.9606664.1079663.95771
PFTrDAC13HF25O2664.1079663.9577PFTrDA1-662.9505664.1079663.95771
PFHxDAC16HF31O2814.1308813.9482PFHxDA1-768.9510814.1308813.94821
PFHxDAC16HF31O2814.1308813.9482PFHxDA1-812.9409814.1308813.94821
PPF AcidC3HF5O2164.0313163.9897PPF Acid1-118.9926164.0313163.98971
PPF AcidC3HF5O2164.0313163.9897PPF Acid1-162.9824164.0313163.98971
TFAC2HF3O2114.0236113.9929TFA1-68.9958114.0236113.99291
TFAC2HF3O2114.0236113.9929TFA1-112.9856114.0236113.99291
PFODAC18HF35O2914.1462913.9418PFODA1-868.9447914.1462913.94181
PFODAC18HF35O2914.1462913.9418PFODA1-912.9345914.1462913.94181
9-chloro-prefluorononanoic acidC9HClF16O2480.5318479.94109-chloro-prefluorononanoic acid1-434.9439480.5318479.94101
9-chloro-prefluorononanoic acidC9HClF16O2480.5318479.94109-chloro-prefluorononanoic acid1-478.9337480.5318479.94101
5H-Perfluoropentanoic AcidC5H2F8O2246.0562245.99275H-Perfluoropentanoic Acid1-244.9854246.0562245.99271
PFAS (-) PFSA 
Molecule Note/Annotations
Precursor Note/Annotations
PFOSC8HF17O3S500.1308499.9375PFOS1-498.9302500.1308499.93751
PFHxSC6HF13O3S400.1155399.9439PFHxS1-398.9366400.1155399.94391
PFBSC4HF9O3S300.1002299.9503PFBS1-298.9430300.1002299.95031
PFPeSC5HF11O3S350.1078349.9471PFPeS1-348.9398350.1078349.94711
PFHpSC7HF15O3S450.1231449.9407PFHpS1-448.9334450.1231449.94071
PFNSC9HF19SO3550.1385549.9343PFNS1-548.9270550.1385549.93431
PFDSC10HF21O3S600.1461599.9311PFDS1-598.9238600.1461599.93111
PFDoSC12HF25O3S700.1614699.9247PFDoS1-698.9174700.1614699.92471
TFMSCF3SO3H150.0772149.9598TFMS1-148.9526150.0772149.95981
8Cl-PFOSC8HClF16O3S516.5854515.90798Cl-PFOS1-514.9007516.5854515.90791
PFecHSC8F15HO3S462.1340461.9407PFecHS1-460.9334462.1340461.94071
PFAS (-) FT 
Molecule Note/Annotations
Precursor Note/Annotations
4:2 FTSC6H5F9SO3328.1536327.98164:2 FTS1-326.9743328.1536327.98161
6:2 FTSC8H5F13SO3428.1689427.97526:2 FTS1-426.9679428.1689427.97521
8:2 FTSC10H5F17SO3528.1843527.96888:2 FTS1-526.9615528.1843527.96881
10:2 FTSC12H5F21SO3628.1996627.962410:2 FTS1-626.9551628.1996627.96241
11:1 FTAC12H3F23O600.1167599.981711:1 FTA1-598.9744600.1167599.98171
PFAS (-) PFECA 
Molecule Note/Annotations
Precursor Note/Annotations
PMPAC4HF7O3230.0384229.9814PMPA1-184.9843230.0384229.98141
PEPAC5HF9O3280.0460279.9782PEPA1-234.9811280.0460279.97821
HFPO-DA (GenX)C6HF11O3330.0537329.9750HFPO-DA (GenX)1-284.9779330.0537329.97501
EVE AcidC8HF13O4408.0716407.9667EVE Acid1-406.9594408.0716407.96671
R-EveC8H2F12O5406.0805405.9711R-Eve1-404.9638406.0805405.97111
HydroEveC8H2F14O4428.0779427.9730HydroEve1-426.9657428.0779427.97301
PFMPAC4HF7O3230.0384229.9814PFMPA1-184.9843230.0384229.98141
PFO4DAC6HF11O6378.0519377.9597PFO4DA1-376.9525378.0519377.95971
PFECA GC7HF13O3380.0613379.9718PFECA G1-334.9747380.0613379.97181
ADONAC7H2F12O4378.0703377.9761ADONA1-332.9790378.0703377.97611
PFAS (-) PFESA 
Molecule Note/Annotations
Precursor Note/Annotations
NVHOSC4H2F8O4S298.1091297.9546NVHOS1-296.9473298.1091297.95461
Nafion Byproduct 1C7HF13O5S444.1251443.9337Nafion Byproduct 11-442.9264444.1251443.93371
Nafion Byproduct 2C7H2F14O5S464.1315463.9399Nafion Byproduct 21-462.9327464.1315463.93991
Nafion Byproduct 4C7H2F12O6S442.1341441.9380Nafion Byproduct 41-440.9308442.1341441.93801
Nafion Byproduct 5C7H3F11O7S440.1430439.9424Nafion Byproduct 51-394.9453440.1430439.94241
Nafion Byproduct 5C7H3F11O7S440.1430439.9424Nafion Byproduct 51-438.9351440.1430439.94241
Nafion Byproduct 6C6H2F12O4S398.1244397.9482Nafion Byproduct 61-396.9409398.1244397.94821
PESC4HF9O4S316.0996315.9452PES1-314.9379316.0996315.94521
9Cl-PF3ONSC8HF16SO4Cl532.5848531.90299Cl-PF3ONS1-530.8956532.5848531.90291
11Cl-PF3OUdSC10HF20SO4Cl632.6001631.896511Cl-PF3OUdS1-630.8892632.6001631.89651
PFAS (-) PFASA 
Molecule Note/Annotations
Precursor Note/Annotations
FBSAC4H2F9SO2N299.1154298.9663FBSA1-297.9590299.1154298.96631
FHxSAC6H2F13SO2N399.1307398.9599FHxSA1-397.9526399.1307398.95991
NMeFOSAAC11H6F17NO4S571.2091570.9746NMeFOSAA1-569.9673571.2091570.97461
NEtFOSAAC12H8F17NO4S585.2359584.9903NEtFOSAA1-583.9830585.2359584.99031
FOSAAC10H4F17NO4S557.1824556.9590FOSAA1-511.9619557.1824556.95901
FOSAAC10H4F17NO4S557.1824556.9590FOSAA1-555.9517557.1824556.95901
EtFOSEC12H10F17NO3S571.2524571.0110EtFOSE1-570.0037571.2524571.01101
N-CMAmP-6:2FOSA (6:2 FTAB)C15H19F13N2O4S570.3689570.0858N-CMAmP-6:2FOSA (6:2 FTAB)1-569.0785570.3689570.08581
N_AP_FHxSAC11H13F13N2O2S484.2790484.0490N_AP_FHxSA1-483.0417484.2790484.04901
FBSEC6H6F9NO3S343.1683342.9925FBSE1-341.9852343.1683342.99251
FBSAAC6H4F9NO4S357.1518356.9717FBSAA1-355.9645357.1518356.97171
FBSEEC8H10F9NO4S387.2211387.0187FBSEE1-386.0114387.2211387.01871
PFAS (-) PFP 
Molecule Note/Annotations
Precursor Note/Annotations
PFHxPAC6H2F13O3P400.0322399.9534PFHxPA1-398.9461400.0322399.95341
PFOPAC8H2F17O3P500.0475499.9470PFOPA1-498.9397500.0475499.94701
PFDPAC10H2F21O3P600.0628599.9406PFDPA1-598.9333600.0628599.94061
6:6 PFPiC12HF26O2P702.0692701.92996:6 PFPi1-700.9226702.0692701.92991
6:8 PFPiC14HF30O2P802.0845801.92356:8 PFPi1-800.9162802.0845801.92351
8:8 PFPiC16HF34O2P902.0998901.91718:8 PFPi1-900.9098902.0998901.91711
Cl-PFHxPAC6H2F12ClO3P416.4868415.9238Cl-PFHxPA1-414.9166416.4868415.92381
Cl-PFOPAC8H2F16ClO3P516.5021515.9175Cl-PFOPA1-514.9102516.5021515.91751
6:2 diPAPC16H9F26O4P790.1749789.98236:2 diPAP1-788.9751790.1749789.98231
8:2 diPAPC20H9F34O4P990.2055989.96968:2 diPAP1-988.9623990.2055989.96961
diSAmPAPC24H19F34N2O8PS21204.46931203.9778diSAmPAP1-1202.97051204.46931203.97781
6:2/8:2 diPAPC18H9F30O4P890.1902889.97596:2/8:2 diPAP1-888.9687890.1902889.97591