Table 1.
Optimised LC-MS/MS parameters for 21 glucosinolates, sulforaphane and S-methyl-l-cysteine sulfoxide. The base ions are highlighted in bold.
| Compound name | Chemical formula | Molecular weight (g/mol) | Adduct | LC HR-MS |
LC-QQQ |
||||
|---|---|---|---|---|---|---|---|---|---|
| Precursor ion (m/z) | Fragments | SNCE1 | Precursor ion (m/z) | Fragments | CE2 | ||||
| Aliphatic GLS | |||||||||
| Glucoiberin (GIB) | C11H21NO10S3 | 423.480 | [M−H]- | 422.0255 | 74.99, 79.95, 95.95, 96.96, 195.03, 259.01, 358.03 | 10, 20, 30 | 422.03 | 97 | 28 |
| 196 | 25 | ||||||||
| 229 | 23 | ||||||||
| 259 | 22 | ||||||||
| Glucoraphanin (GRA) | C12H23NO10S3 | 437.493 | [M−H]- | 436.0411 | 74.99, 95.95, 96.96, 178.02, 195.03, 259.01, 274.99, 372.04 | 10, 20, 30 | 436.16 | 97 | 28 |
| 178 | 25 | ||||||||
| 259 | 22 | ||||||||
| 372 | 18 | ||||||||
| Glucoerucin (GER) | C12H23NO9S3 | 421.494 | [M−H]- | 420.0462 | 74.99, 79.96, 95.95, 96.96, 174.04, 195.03, 259.01, 420.04, 274.99 | 10, 20, 30 | 420.06 | 97 | 28 |
| 227 | 25 | ||||||||
| 242 | 23 | ||||||||
| 259 | 22 | ||||||||
| Glucocheirolin (GOC) | C11H21NO11S3 | 439.465 | [M−H]- | 438.0203 | 74.99, 96.96, 135.97, 195.03, 259.01, 332.01 | 10, 20, 30 | 438.02 | 97 | 28 |
| 259 | 22 | ||||||||
| Glucoberteroin (GOB) | C13H24NO9S3 | 435.538 | [M−H]- | 434.0619 | 74.99, 96.96, 119.04, 128.93, 195.03, 214.00, 259.01, 274.99 | 10, 20, 30 | 434.06 | 97 | 28 |
| 129 | 25 | ||||||||
| 195 | 25 | ||||||||
| 259 | 22 | ||||||||
| 354 | 19 | ||||||||
| Progoitrin (PRO) | C11H19NO10S2 | 389.390 | [M−H]- | 388.0378 | 74.99, 95.95, 96.96, 135.97, 195.03, 259.01 | 10, 20, 30 | 388.26 | 97 | 28 |
| 136 | 22 | ||||||||
| 259 | 22 | ||||||||
| 275 | 22 | ||||||||
| 331 | 14 | ||||||||
| Sinigrin (SIN) | C10H17NO9S2 | 359.373 | [M−H]- | 358.0272 | 74.99, 96.96, 116.02, 161.99, 195.03, 259.01 | 10, 20, 30 | 358.14 | 97 | 28 |
| 119 | 24 | ||||||||
| 129 | 22 | ||||||||
| 195 | 22 | ||||||||
| 259 | 22 | ||||||||
| 275 | 17 | ||||||||
| Gluconapin (GNA) | C11H19NO9S2 | 373.391 | [M−H]- | 372.0429 | 74.99, 96.96, 119.04, 130.03, 145.05, 178.98, 195.03, 259.01, 274.99 | 10, 20, 30 | 371.94 | 97 | 28 |
| 259 | 22 | ||||||||
| 325 | 19 | ||||||||
| Glucobrassicanapin (GBN) | C12H21NO9S2 | 387.418 | [M−H]- | 386.0585 | 74.99, 96.96, 119.04, 128.93, 144.05, 195.03, 208.03, 227.02, 259.01, 274.99, 350.36 | 10, 20, 30 | 386.21 | 97 | 28 |
| 193 | 22 | ||||||||
| 195 | 22 | ||||||||
| 259 | 22 | ||||||||
| Glucoraphenin (GAP) | C12H21NO10S3 | 435.477 | [M−H]- | 434.0254 | 74.99, 96.96, 145.05, 195.03, 259.01, 297.23 | 10, 20, 30 | 434.02 | 97 | 28 |
| 259 | 22 | ||||||||
| Glucoalyssin (GLS) | C13H25NO10S3 | 451.533 | [M−H]- | 450.0568 | 91.00 96.96, 112.99, 158.98, 174.96, 190.93, 256.96, 259.01, 450.06 | 10, 20, 30 | 450.06 | 97 | 28 |
| 259 | 22 | ||||||||
| Glucoiberverin (GBV) | C11H21NO9S3 | 406.048 | [M]- | 406.0306 | 74.99, 79.96, 95.95, 96.96, 111.01, 112.01, 164.02, 191.02, 192.02, 195.03, 212.97, 259.01, 274.99, 365.85, 375.99 | 10, 20, 30 | 406.03 | 97 | 28 |
| 259 | 22 | ||||||||
| Gluconapoleiferin (GPF) | C12H21NO10S2 | 403.426 | [M−H]- | 402.0534 | 96.96, 112.99, 129.02, 161.05, 174.96, 256.96, 259.01, 306.94 | 10, 20, 30 | 402.05 | 97 | 28 |
| 259 | 22 | ||||||||
| Aromatic GLS | |||||||||
| Gluconasturtiin (GNS) | C15H21NO9S2 | 423.451 | [M−H]- | 422.0585 | 74.99, 96.96, 195.03, 259.01, 358.02 | 10, 20, 30 | 422.06 | 75 | 43 |
| 97 | 28 | ||||||||
| 259 | 22 | ||||||||
| Glucobarbarin (GBA) | C15H21NO10S2 | 439.450 | [M−H]- | 438.0533 | 74.99, 96.96, 135.97, 195.03, 259.01, 332.01 | 10, 20, 30 | 438.05 | 97 | 28 |
| 259 | 22 | ||||||||
| Glucotropaeolin (GTR) | C14H19NO9S2 | 409.424 | [M−H]- | 408.0429 | 74.99,96.96, 166.03, 195.03, 259.01 | 10, 20, 30 | 408.04 | 75 | 43 |
| 97 | 28 | ||||||||
| 166 | 25 | ||||||||
| 195 | 25 | ||||||||
| 259 | 22 | ||||||||
| Sinalbin (SLB) | C14H19NO10S2 | 425.423 | [M−H]- | 424.0378 | 74.99, 96.96, 195.03, 259.01, 360.02 | 10, 20, 30 | 424.03 | 97 | 28 |
| 259 | 22 | ||||||||
| Indole GLS | |||||||||
| Glucobrassicin (GBR) | C16H20N2O9S2 | 448.461 | [M−H]- | 447.0537 | 74.99, 96.96, 174.96, 195.03, 205.04, 242.94, 259.01, 274.99 | 10, 20, 30 | 447.15 | 75 | 43 |
| 97 | 28 | ||||||||
| 259 | 22 | ||||||||
| 275 | 22 | ||||||||
| 4-Methoxyglucobrassicin (MGB) | C17H22N2O10S2 | 478.494 | [M−H]- | 477.0643 | 74.99, 79.96, 96.96, 138.97, 195.03, 235.05 259.01, 274.99, 284.00 | 10, 20, 30 | 477.06 | 75 | 43 |
| 97 | 28 | ||||||||
| 259 | 22 | ||||||||
| 275 | 19 | ||||||||
| 292 | 19 | ||||||||
| Neoglucobrassicin (NGB) | C17H22N2O10S2 | 478.494 | [M−H]- | 477.0643 | 74.99, 79.96, 96.96, 154.05, 259.01, 274.99, 290.99, 367.10, 386.06, 446.04 | 10, 20, 30 | 477.06 | 75 | 43 |
| 97 | 28 | ||||||||
| 154 | 22 | ||||||||
| 259 | 19 | ||||||||
| 4-hydroxyglucobrassicin (HGB) | C16H20N2O10S2 | 464.467 | [M−H]- | 463.0497 | 74.99, 96.96, 160.04, 169.04 195.03, 221.04, 259.01, 267.01, 285.02, 383.09 | 10, 20, 30 | 463.05 | 97 | 28 |
| 169 | 25 | ||||||||
| 259 | 22 | ||||||||
| 275 | 19 | ||||||||
| 383 | 10 | ||||||||
| Sulforaphane and S-methyl-l-cysteine sulfoxide | |||||||||
| Sulforaphane (SFN) | C6H11NOS2 | 177.288 | [M + H]+ | 178.0355 | 55.05, 71.99, 114.04, 119.05 | 10, 20, 30 | 178.00 | 55 | 28 |
| 72 | 20 | ||||||||
| 114 | 13 | ||||||||
| Sulforaphane-d8 (SFN-d8) | C6H3D8NOS2 | 185.337 | [M + H]+ | 186.0857 | 62.10, 74.00, 122.09, 127.10 | 10, 20, 30 | 186.30 | 62 | 29 |
| 122 | 13 | ||||||||
| S-Methyl-l-cysteine sulfoxide (SMCSO) | C4H9NO3S | 151.184 | [M + H]+ | 152.0376 | 70.03, 76.78, 88.04 | 10, 20, 30 | 152.30 | 42 | 22 |
| 70 | 15 | ||||||||
| 88 | 10 | ||||||||
| S-Methyl-l-cysteine sulfoxide-d3 (SMCSO-d3) | C4H6D3NO3S | 154.20 | [M + H]+ | 155.0564 | 70.03, 88.04, 89.04, 109.05 | 10, 20, 30 | 155.30 | 42 | 24 |
| 70 | 12 | ||||||||
| 88 | 10 | ||||||||
Abbreviations: GLS, glucosinolates; LC HR-MS, liquid chromatography high-resolution-mass spectrometry; LC-QQQ, liquid chromatography-triple quadrupole mass spectrometry; SNCE, stepped normalised collision energy.