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. 2021 Jul 22;413(21):5439–5451. doi: 10.1007/s00216-021-03525-y

Table 1.

LC-ESI(−)-MS/MS parameters and performance for the quantification of fatty acids. Shown are all fatty acids covered by the method, their mass transitions for quantification in scheduled SRM mode, specific electronic MS parameters (declustering potential (DP), collision energy (CE)), their internal standards (IS), retention time (tR), full peak width at half maximum (FWHM), the calibration range, the limit of detection (LOD) and the lower limit of quantification (LLOQ). Scheduled selected reaction monitoring mode (SRM) using nitrogen as collision gas (12 psi) with a detection window of ± 35 s around the expected retention time was used for analyte detection

Analyte Mass transition Electronic parameters Internal standard tRa FWHMb Calibration range LOD LLOQ
Q1 Q3 DP CE (min) (s) (μM) (μM) ng in column (μM)
(v)
C6:0 115.2 115.2 − 24 − 14 C8:0-d15 2.81 ± 0.01 3.4 ± 0.1 0.1 – 2.5 –c –c 0.1e
C7:0 129.2 129.2 − 42 − 10 C8:0-d15 3.05 ± 0.01 3.2 ± 0.1 0.075 – 2.5 –c –c 0.075e
C8:0 143.2 143.2 − 32 − 10 C8:0-d15 3.30 ± 0.01 3.2 ± 0.2 0.1 – 2.5 –c –c 0.1e
C9:0 157.1 157.1 − 42 − 14 C8:0-d15 3.61 ± 0.01 3.3 ± 0.1 −d – –c –c −d
C10:0 171.2 171.2 − 44 − 14 C8:0-d15 4.01 ± 0.01 3.5 ± 0.2 0.05 – 2.5 –c –c 0.05e
C11:0 185.1 185.1 − 36 − 16 C12:0-d23 4.52 ± 0.01 3.8 ± 0.1 0.05 – 2.5 –c –c 0.05e
C12:0 199.1 199.1 − 44 − 14 C12:0-d23 5.19 ± 0.02 4.5 ± 0.2 0.1 – 2.5 –c –c 0.1e
C13:0 213.2 213.2 − 46 − 16 C12:0-d23 6.10 ± 0.03 5.8 ± 0.3 0.05 – 2.5 0.005 0.01 0.01
C14:1 n5 225.2 225.2 − 46 − 16 C12:0-d23 5.74 ± 0.03 5.3 ± 0.2 0.05 – 2.5 0.005 0.01 0.01
C14:0 227.1 227.1 − 46 − 14 C12:0-d23 7.32 ± 0.04 7.7 ± 0.5 0.075 – 2.5 –c –c 0.075e
C15:1 n5 239.2 239.2 − 36 − 14 C12:0-d23 6.79 ± 0.04 7.0 ± 0.3 0.05 – 2.5 0.006 0.01 0.012
C15:0 241.3 241.3 − 44 − 14 C12:0-d23 9.00 ± 0.06 11.4 ± 0.6 0.05 – 2.5 0.01 0.02 0.025
C16:1 n7 253.3 253.3 − 48 − 20 C18:1 n9-d17 8.28 ± 0.05 9.4 ± 0.4 0.1 – 20 0.005 0.01 0.01
C16:0 255.2 255.2 − 44 − 20 C16:0-d4 10.38 ± 0.03 6.8 ± 0.4 0.5 – 20 –c –c 0.5e
C17:0 269.3 269.3 − 48 − 20 C20:0-d3 11.03 ± 0.02 4.1 ± 0.3 0.05 – 2.5 0.005 0.01 0.01
C18:4 n3 275.3 275.3 − 36 − 16 C20:5 n3-d5f 6.25 ± 0.03 6.0 ± 0.2 0.05 – 2.5 0.01 0.03 0.025
275.3 231.3 − 36 − 16 6.25 ± 0.03 5.9 ± 0.5 0.075 – 2.5 0.05 0.1 0.075
C18:3 n6 277.2 277.2 − 46 − 22 C20:5 n3-d5 7.75 ± 0.05 8.3 ± 0.6 0.05 – 2.5 0.025 0.07 0.05
C18:3 n3 277.2 277.2 − 44 − 24 C20:5 n3-d5 7.46 ± 0.04 7.9 ± 0.4 0.05 – 2.5 0.025 0.07 0.05
C18:2 n6 279.3 279.3 − 46 − 16 C18:2 n6-d4 9.52 ± 0.06 9.6 ± 0.3 0.1 – 15 –c –c 0.01e
C18:1 n9 281.4 281.4 − 46 − 18 C18:1 n9-d17 10.80 ± 0.02 4.7 ± 0.2 0.1 – 15g –c –c 0.05e
C18:0 283.2 283.2 − 46 − 20 C18:0-d5 11.47 ± 0.01 5.5 ± 0.5 1 – 20 –c –c 1.0e
C19:0 297.4 297.4 − 46 − 20 C20:0-d3 11.79 ± 0.01 3.4 ± 0.3 0.05 – 2.5 0.005 0.01 0.01
C20:5 n3 301.2 301.2 − 46 − 16 C20:5 n3-d5f 7.43 ± 0.05 7.8 ± 0.4 0.05 – 2.5 0.025 0.08 0.05
301.2 257.2 − 46 − 16 7.43 ± 0.05 7.6 ± 0.6 0.075 – 2.5 0.05 0.2 0.075
C20:4 n6 303.2 303.2 − 46 − 18 C20:4 n6-d8f 9.43 ± 0.06 9.8 ± 0.5 0.1 – 20 0.02 0.06 0.05
303.2 259.2 − 46 − 18 9.43 ± 0.06 9.1 ± 0.9 0.1 – 20 0.05 0.2 0.1
C20:4 n3 303.3 303.3 − 46 − 18 C20:5 n3-d5f 8.74 ± 0.06 10.0 ± 0.5 0.05 – 2.5 0.01 0.03 0.025
303.3 259.2 − 46 − 18 8.75 ± 0.05 9.4 ± 1.0 0.075 – 2.5 0.05 0.2 0.075
C20:3 n9 305.4 305.4 − 46 − 14 C22:6 n3-d5 10.69 ± 0.02 4.5 ± 0.1 0.05 – 2.5 0.006 0.02 0.013
C20:3 n6 305.4 305.4 − 46 − 14 C20:3 n6-d6 10.37 ± 0.03 5.5 ± 0.1 0.05 – 2.5 0.005 0.02 0.01
C20:2 n6 307.3 307.3 − 48 − 24 C22:6 n3-d5 11.09 ± 0.02 4.0 ± 0.2 0.05 – 2.5 0.005 0.02 0.01
C20:1 n9 309.4 309.4 − 48 − 16 C20:0-d3 11.62 ± 0.01 3.4 ± 0.2 0.05 – 2.5 0.01 0.03 0.025
C20:0 311.2 311.2 − 44 − 20 C20:0-d3 12.04 ± 0.01 3.5 ± 0.2 0.05 – 2.5 –c –c 0.05e
C21:0 325.2 325.2 − 48 − 16 C20:0-d3 12.25 ± 0.01 3.3 ± 0.4 0.075 – 2.5 0.05 0.2 0.075
C22:6 n3 327.4 327.4 − 46 − 16 C22:6 n3-d5f 9.09 ± 0.06 10.2 ± 0.6 0.05 – 2.5 0.025 0.08 0.05
327.4 283.4 − 46 − 16 9.09 ± 0.07 9.3 ± 0.8 0.075 – 2.5 0.05 0.2 0.075
C22:5 n6 329.2 329.2 − 48 − 20 C22:6 n3-d5f 10.49 ± 0.02 4.9 ± 0.2 0.05 – 2.5 0.01 0.03 0.025
329.5 285.2 − 48 − 20 10.49 ± 0.02 4.8 ± 0.4 0.05 – 2.5 0.025 0.08 0.05
C22:5 n3 329.2 329.2 − 48 − 20 C22:6 n3-d5f 10.02 ± 0.03 6.3 ± 0.2 0.05 – 2.5 0.01 0.03 0.025
329.2 285.2 − 48 − 20 10.02 ± 0.04 6.3 ± 0.6 0.075 – 2.5 0.05 0.2 0.075
C22:4 n6 331.3 331.3 − 40 − 20 C22:6 n3-d5f 10.88 ± 0.02 4.1 ± 0.1 0.05 – 2.5 0.005 0.02 0.01
331.3 287.3 − 40 − 20 10.88 ± 0.02 4.1 ± 0.3 0.075 – 2.5 0.05 0.2 0.075
C22:2 n6 335.3 335.3 − 46 − 20 C22:6 n3-d5 11.76 ± 0.01 3.2 ± 0.3 0.05 – 1 0.01 0.03 0.025
C22:1 n9 337.5 337.5 − 46 − 26 C20:0-d3 12.11 ± 0.01 3.1 ± 0.8 0.05 – 2.5 0.025 0.08 0.05
C22:0 339.2 339.2 − 46 − 20 C20:0-d3 12.45 ± 0.01 3.3 ± 0.6 0.075 – 2.5 0.05 0.2 0.075
C23:0 353.2 353.2 − 48 − 16 C20:0-d3 12.65 ± 0.01 4.4 ± 0.8 0.075 – 1.0 0.05 0.2 0.075
C24:1 n9 365.4 365.4 − 48 − 20 C20:0-d3 12.51 ± 0.01 4.0 ± 0.5 0.075 – 1.0 0.05 0.2 0.075
C24:0 367.4 367.4 − 46 − 20 C20:0-d3 12.84 ± 0.01 4.8 ± 0.9 0.25 – 2.5 0.1 0.4 0.25
Internal standards
  C8:0-d15 158.2 158.2 − 26 − 9 IS 3.28 ± 0.01 3.14 ± 0.1
  C12:0-d23 222.2 222.2 − 44 − 18 IS 5.08 ± 0.02 4.4 ± 0.2
  C16:0-d4 259.2 259.2 − 46 − 21 IS 10.35 ± 0.03 6.4 ± 0.4
  C18:2 n6-d4 283.2 283.2 − 52 − 20 IS 9.45 ± 0.06 10.4 ± 0.6
  C18:1 n9-d17 298.2 298.2 − 52 − 20 IS 10.72 ± 0.02 4.2 ± 0.2
  C18:0-d5 288.2 288.2 − 48 − 21 IS 11.44 ± 0.01 3.4 ± 0.3
  C20:5 n3-d5 306.2 306.2 − 44 − 20 IS 7.38 ± 0.04 7.4 ± 0.6
306.2 262.2 − 44 − 20 7.38 ± 0.04 6.6 ± 0.9
  C20:4 n6-d8 311.2 311.2 − 48 − 20 IS 9.29 ± 0.06 9.3 ± 0.4
311.2 267.2 − 48 − 22 9.28 ± 0.06 8.2 ± 1.7
  C20:3 n6-d6 311.5 311.5 − 46 − 17 IS 10.32 ± 0.03 5.3 ± 0.3
  C20:0-d3 314.2 314.2 − 50 − 21 IS 12.03 ± 0.01 3.6 ± 0.3
  C22:6 n3-d5 332.5 332.5 − 42 − 20 IS 9.01 ± 0.06 10.0 ± 0.8
332.5 288.2 − 42 − 24 9.01 ± 0.06 9.5 ± 1.3

aMean ± SD of the retention time in three different batches

bMean ± SD of the full width at half maximum (FWHM) in three different batches

cNo LOD can be determined because analyte is also detectable in blank injection

dNo calibration possible due to high background levels

eDetermined by at least 2× peak height of blank injection and accuracy of 80–120%

fFor quantification of fatty acid using the transition based on decarboxylation, the [M-H-44]− transition of the IS was used

gQuadratic regression