Page 47 - Application Notebook - PFAS Analysis

No. SSI-LCMS-121

Table 1: Instrumental conditions

LCMS-8045
LCMS Instrument Shimadzu LCMS-8045
Interface ESI, Negative Mode
Gemini 3µm C18 110A LC Column
Analytical Column Interface Temperature 100 °C
50 x 2mm Desolvation Line Temperature 160 °C
Solvent Delay Shim-pack XR-ODS 2.2-micron, Heat Block Temperature 200 °C
Column 3.0 x 50mm
Injection Volume 10 µL Heating Gas Flow 15 L/min
Drying Gas Flow 5 L/min
LC Flow Rate 0.25 mL/min Nebulizing Gas Flow 3 L/min
20 mM Ammonium Acetate in Total MRMs 66
Mobile Phase A
LCMS-grade Water Minimum Dwell Time 19 msec
Mobile Phase B Methanol Maximum Dwell Time 124 msec
35 minutes (all 44 PFAS
Run / Acquisition compounds are eluted in 20
Cycle Time
minutes)

Time
(min) % A %B
0 95 5
Gradient 3 60 40
Conditions 16 20 80
20 5 95
22 5 95
25 95 5
Table 2: Target and labelled PFAS m/z, retention times, and correlation coefficients from the aggregate curve (Days 1-5)

MRL in MRL in
ISTD Collision
ID# Compound Type m/z RT vial sample R2
Group# Energy, V
(ng/mL) (ng/L)
1 M3PFBA ISTD 3 216.00>172.00 5 10 ---- ---- ----
2 MPFBA Surrogate 1 217.00>172.00 5 10 ---- ---- ----
3 PFBA Target 1 212.90>168.90 5.18 10 0.05 0.2 0.9945
4 PFMPA Target 1 229.00>85.00 6.2 10 0.025 0.1 0.9947
5 PFPeA Target 1 263.00>219.00 7.95 8 0.05 0.2 0.9947
6 M5PFPeA Surrogate 1 268.00>223.00 7.94 8 ---- ---- ----
7 M3PFBS Surrogate 1 302.00>80.00 8.54 34 ---- ---- ----
8 PFBS Target 2 298.90>80.10 8.55 30 0.1 4 0.9949
9 PFMBA Target 1 279.00>85.00 8.72 20 0.025 0.1 0.994
10 PFEESA Target 1 314.90>134.85 9.54 25 0.025 0.1 0.9958
11 NFDHA Target 1 295.00>201.15 10.08 8 5 20 0.9982
12 M2-4-2 FTS Surrogate 2 329.00>309.00 10.22 20 ---- ---- ----
13 4-2 FTS Target 2 327.00>307.00 10.2 18 1 4 0.9938
14 PFHxA Target 1 312.90>269.00 10.48 8 0.05 0.2 0.9947
15 PFPeS Target 2 349.00>80.00 10.82 9 0.1 0.4 0.9949
16 HFPO-DA Target 1 285.00>169.00 11.21 42 0.025 0.1 0.9953
17 13C-HFPO-DA Surrogate 1 287.00>169.20 11.21 8 ---- ---- ----
18 PFHpA Target 1 362.90>319.00 12.57 9 0.025 0.1 0.9942
19 M4PFHpA Surrogate 1 367.00>322.00 12.57 10 ---- ---- ----
20 M3PFHxS Surrogate 2 402.00>80.00 12.75 9 ---- ---- ----
21 PFHxS Target 2 398.90>80.10 12.08 49 0.1 0.4 0.9965
22 ADONA Target 1 377.00>250.90 12.8 43 0.025 0.1 0.9948
23 6-2 FTS Target 2 427.00>407.00 14.12 11 0.5 2 0.9955
24 M2-6-2 FTS Surrogate 2 429.00>409.00 14.14 22 ---- ---- ----
25 M8PFOA Surrogate 1 421.00>376.00 14.27 23 ---- ---- ----
26 PFOA Target 1 412.90>369.00 14.25 10 0.1 0.4 0.9944
27 M2PFOA ISTD 1 415.00>370.00 14.28 10 ---- ---- ----
28 PFHpS Target 2 449.00>80.00 14.33 10 0.1 0.4 0.9952
29 PFNA Target 1 462.90>418.90 15.76 51 0.05 0.2 0.9942