Table 1.
Liquid chromatography-tandem high-resolution mass spectrometry (LC-ESI-HRMS/MS) identification of the main metabolites present in water extracts of sea lavender (L. algarvense) organs (flowers, peduncles and leaves) irrigated with freshwater (FWt) and two dilutions of aquaculture wastewater, corresponding to 300 and 600 mM NaCl. For distinguishing amongst very low, low, medium, and high abundance, the symbols +, ++, +++, and ++++ were used, respectively.
| Id |
Rt
(min) |
Proposed Structure |
[M-H]−
[m/z (∆ ppm)] |
MS/MS
[(m/z) (∆ ppm) (Attribution) (%)] |
Proposed Compound | Flowers | Peduncles | Leaves | ||||
| FWt | 300 mM | FWt | 300 mM | FWt | 300 mM | 600 mM | ||||||
| 1 | 2.9 | - | 272.9591 | 158.9782 | n.i. | - | - | - | - | ++ | +++ | ++++ |
| 2 | 3.1 | C12H22O11 | 341.1094 (−1.3) | 179.0558 (+1.8) [C6H11O6]− (100) 119.0333 (+14.2) [C4H7O]− (70) |
Sucrose or isomers | - | - | - | - | ++ | +++ | ++++ |
| 3 | 3.3 | C6H7O6SO3 | 254.9820 (−1.4) | 175.0245 (+1.8) [C6H7O6]− (100) 115.0022 (+12) [C4H3O4]− (80) |
Ascorbic acid sulphate | - | - | - | - | ++++ | +++ | +++ |
| 4 | 3.4 | C6H6O7 | 189.0032 (+4.3) | 189.0034 (4.5) [C6H5O7]− (100) 127.0046 (−7.2) [C5H3O4]− (50) |
Oxalosuccinic acid | ++++ | +++ | ++++ | +++ | + | ++ | ++ |
| 5 | 3.6 | C11H17NO8 | 290.0885 (−1.3) | 170.0445 (8.5) [C7H8NO4]− (10) 128.0361 (−6.4) [C5H6NO3]− (100) |
2-Deoxy-2,3-dehydro N-acetylneuraminic acid |
- | ++++ | - | - | - | - | - |
| 6 | 3.7 | C6H8O7 | 191.0187 (+5.4) | 111.0088 (−9.9) [C5H3O4]− (100) | Citric acid | ++ | ++ | - | - | +++ | +++ | +++ |
| 7 | 3.8 | C13H10O8 | 293.0339 (−2.2) | 169.0133 (−5.6) [C7H5O5]− (100) 137.0220 (−12.6) [C7H5O3]− (7−0) 125.0261 (−10.2) [C6H5O3]− (40) |
Pyrogallol gallate | + | + | - | - | - | - | - |
| 8 | 3.9 | C13H16O8SO3 | 379.0348 (−2.1) | 299.0765 (+2.4) [C13H15O8]− (10) 241.0023 (+0.4) [C6H9O8S]− (100) |
Salicylic acid glucosyl sulphate | - | - | - | - | - | ++ | + |
| 9 | 3.9 | C7H6O5 | 169.0135(−5.0) | 125.0241 (−6.4) [C6H5O3]− (100) | Gallic acid | ++ | ++ | - | - | - | - | - |
| 10 | 4.0 | C13H16O10SO3 | 411.0235 (+0.9) | 331.0671 (−5.4) [C13H15O10]− (10) 241.0023 (+0.5) [C6H9O8S]− (100) 169.0134 (−4.9) [C7H5O5]− (20) |
Glucogallin sulphate | ++ | ++ | ++++ | +++ | +++ | ++++ | ++++ |
| 11 | 4.8 | C14H18O10SO3 | 425.0398 (−0.6) | 345.0828 (−0.3) [C14H17O10]− (7) 241.0023 (+0.5) [C6H9O8S]− (100) 183.0299(+0.1) [C8H7O5]− (50) |
Glucosyl methyl gallate sulphate | - | - | - | - | - | + | ++ |
| 12 | 5.0 | C15H20O10(SO3)2 | 519.01914 (−0.6) | 439.0552 (−0.3) [C15H19O13S]− (30) 241.0025 (−0.4) [C6H9O8S]− (100) |
Glucosyringic acid disulphate | ++ | + | - | - | ++++ | ++++ | +++ |
| 13 | 5.0 | C15H20O10SO3 | 439.0554 (−0.4) | 359.1010 (−8.1) [C15H19O10]− (10) 241.0023 (−0.5) [C6H9O8S]− (100) 197.0447 (−4.3) [C9H9O5] (10) |
Glucosyringic acid sulphate | ++ | ++ | ++++ | ++++ | ++++ | ++++ | ++++ |
| 14 | 5.4 | C15H18O8(SO3)2 | 485.0062 (−0.6) | 405.0498 (+0.2) [C15H17O15S]− (90) 325.0928 (+0.2) [C15H17O8]− (10) |
Glucosyl coumaric acid disulphate | - | - | - | - | ++ | ++ | +++ |
| 15 | 5.4 | C15H20O10SO3 | 439.0558 (−0.6) | 359.1010 (−8.1) [C15H19O10]− (20) 241.0026 (−0.8) [C6H9O8S]− (100) |
Glucosyringic acid sulphate isomer | +++ | +++ | - | - | - | - | - |
| 16 | 5.8 | C13H16O16SO3 | 379.0348 (−2.1) | 299.0768 (+1.4) [C13H15O8]− (15) 241.0023 (−0.5) [C6H9O8S]− (100) |
Salicylic acid glucoside | - | - | - | - | + | - | + |
| 17 | 5.9 | C18H24O13 | 447.1144 (−1.0) | 429.1041 (−0.6) [C18H21O12]− (60) 339.0722 (−0.1) [C15H15O9]− (30) 301.0568 (−1.1) [C12H13O9]− (20) |
Aralidioside | ++ | ++ | - | - | - | - | - |
| 18 | 5.9 | C15H18O8SO3 | 405.0496 (+0.1) | 325.0926 (+0.8) [C15H17O8]− (10) 241.0025 (−0.4) [C6H9O8S]− (100) 163.0396 (+2.2) [C9H7O3]− (10) |
Glucosyl coumaric acid sulphate | ++ | +++ | - | - | +++ | ++++ | ++++ |
| 19 | 6.2 | C15H18O9SO3 | 421.0451 (−1.1) | 341.0660 (−1.3) [C15H17O9]− (7) 241.0018 (+0.5) [C6H9O8S]− (100) 179.0344 (+3.4) [C9H7O4]− (40) |
Glucosyl-caffeic acid sulphate | + | + | - | - | - | - | - |
| 20 | 6.4 | C20H20O14 | 483.0779 (+0.3) | 313.0671 (−0.1) [C13H15O10]− (20) 313.0564 (+0.3) [C13H13O9]− (60) 271.0461 (−0.5) [C11H11O8]− (100)169.0129 (+8.1) [C7H5O5]− (40) |
Digalloyl glucose | + | ++ | ++ | ++ | - | - | - |
| 21 | 6.5 | C37H30O18 | 761.1356 (0.4) | 609.1249 (+0.1) [C30H25O14]− (20) 423.0721 (+0.0) [C22H15O9]− (100) 305.0667 (+0.0) [C15H13O7]− (70)169.0135 (−3.5) [C7H5O5]− (7) |
Theasinensin B | - | +++ | - | - | - | - | - |
| 22 | 6.5 | C15H18O8SO3 | 405.0496 (−1.6) | 241.0025 (−0.4) [C6H9O8S]− (100) 163.0395 (+3.6) [C9H7O3]− (30) |
Glucosyl coumaric acid sulphate isomer | ++ | - | ++ | +++ | - | - | - |
| 23 | 6.8 | C15H18O8(SO3)2 | 485.0061 (+0.7) | 405.0497 (+0.1) [C15H17O11S]− (40) 325.0928 (+0.2) [C15H17O8]− (5) 241.0024 (−0.1) [C6H9O8S]− (100) |
Glucosyl coumaric acid disulphate isomer | +++ | ++++ | - | - | +++ | +++ | ++++ |
| 24 | 6.8 | C15H18O8SO3 | 405.0498 (−0.3) | 325.0930 (−0.5) (C15H17O8)− (10) 241.0023 (−1.8) [C6H9O8S]− (100) 163.0397 (2.5) [C9H7O3]− (10) |
Glucosyl coumaric acid sulphate isomer | +++ | ++ | +++ | +++ | - | ++++ | ++++ |
| 25 | 7.0 | C37H28O18 | 759.1207 (−0.6) | 423.0724 (−0.6) [C22H15O9]− (100) 301.0354 (−0.2) [C15H9O7]− (80) |
ProdelphinidinA2 3′-gallate | ++++ | +++ | - | - | - | - | - |
| 26 | 7.0 | C20H22O12 | 453.1040 (−0.3) | 313.0567 (+0.7) [C13H13O9]− (100) 169.0131 (+6.5) [C7H5O5]− (40) |
Galloyl glucose derivative | - | - | +++ | +++ | - | - | - |
| 27 | 7.4 | C11H14O4SO3 | 289.0393 (−1.8) | 209.0826 (−3.1) [C11H13O4]− (60) 149.0599 (5.9) [C9H9O2]− (100) |
Sinapyl alcohol sulphate | ++++ | ++++ | ++++ | ++++ | ++++ | ++++ | ++++ |
| 28 | 7.5 | C15H16O10SO3 | 435.0240 (−0.2) | 355.0671 (−0.1) [C15H15O10]− (20) 197.0444 (+6.0) [C9H9O5]− (100) |
Caffeic acid-3-glucuronide sulphate | ++ | ++ | - | - | ++++ | +++ | ++++ |
| 29 | 7.7 | C17H30O10 | 393.1770 (−0.9) | 271.0610 (+0.8) [C15H11O5]− (20) 205.0709 (+4.3) [C8H13O6]− (100) 119.0337 (+7.8) [C4H7O4]− (80) |
Cis-3-hexenyl-b-primeveroside | ++++ | ++++ | - | - | - | - | - |
| 30 | 7.8 | C28H24O17 | 631.0944 (−0.6) | 479.0830 (+0.2) [C21H19O13]− (90) 316.019 (−1.8) [Y0−H]−∙ [C15H8O8]−∙ (100) |
Myricetin-3-O-galloyl-hexoside | +++ | +++ | +++ | +++ | ++ | +++ | ++++ |
| 31 | 8.0 | C18H24O12 | 431.1192 (−0.2) | 285.0625 (−3.1) [C12H13O8]− (10) 225.0409 (−1.8) [C10H9O8]− (100) |
Licoagroside B | + | +++ | - | - | - | - | - |
| 32 | 8.0 | C27H30O17 | 625.1418 (−1.2) | 316.0233 (−2.8) [Y0−H]−∙ [C15H8O8]−∙ (100) | Myricetin-3-O-rutinoside | - | - | ++ | ++ | ++ | +++ | +++ |
| 33 | 8.2 | C21H20O13 | 479.0835 (+0.1) | 316.023 (−0.9) [Y0−H]−∙ [C15H8O8]−∙ (100) 271.0253 (−1.9) (C14H7O6)− (20) |
Myricetin-3-O-glucoside | +++ | +++ | - | - | ++ | +++ | ++++ |
| 34 | 8.5 | C22H22O12 | 477.1036 (+0.4) | 433.1145 (−1.1) (C21H21O10)− (20) 313.0567 (−0.7) (C13H13O9)− (100) 169.0141 (+1.0) [C7H5O5]− (40) |
Galloylhexoside derivative | ++ | ++ | ++ | +++ | - | - | - |
| 35 | 8.6 | C28H24O16 | 615.0985 (+0.1) | 463.0882 (+0.1) [C21H19O12]− (100) 301.0345 (+3.0) [Y0]− [C15H9O7]− (80) 300.0279 (−1.0) [Y0−H]−∙ [C15H8O7]−∙ (90) |
Quercetin-3-O-galloyl-hexoside | - | - | - | + | + | + | + |
| 36 | 8.7 | C18H20O10 | 371.0981 (+0.6) | 249.0615 (+0.2) [C9H13O8]− (100) | Hydroxyferuloylglucose | - | - | - | - | - | +++ | +++ |
| 37 | 8.7 | C27H30O16 | 609.1456 (+0.8) | 463.0882 (−0.1) [C22H19O12]− (400) 300.0275 (−0.8) [Y0−H]−∙ [C15H8O7]−∙ (100) |
Quercetin-3-O-rutinoside | - | - | - | - | ++ | ++ | +++ |
| 38 | 8.8 | C19H26O12 | 445.1350 (+0.2) | 285.0623 (−2.6) [C12H13O8]− (7) 225.0429 (−1.9) [C10H9O8]− (100) |
Methyl licoagroside B | +++ | +++ | - | - | - | - | - |
| 39 | 8.8 | C14H14O9 SO3 | 405.0145 (−1.2) | 325.0564 (0.3) [C14H13O9]− (20) 209.0454 (+0.5) [C10H9O5]− (50) 167.0344 (+3.2) [C8H7O4]− (100) |
Galloylshikimic acid sulphate | - | ++++ | ++++ | ++++ | ++++ | ++++ | ++++ |
| 40 | 9.0 | C21H20O12 | 463.0872 (+2.2) | 316.020 (−1.8) [Y0−H]−∙ [C15H8O8]−∙ (100) 217.0250 (−0.8) [C14H7O6]− (20) |
Myricetin-3-O-rhamnoside | - | ++++ | ++ | ++ | ++ | +++ | ++++ |
| 41 | 9.0 | C15H16O10SO3 | 435.0251 (−2.9) | 355.0677 (−1.7) [C15H15O10]− (10) 197.0455 (+5.5) [C9H9O5]− (100) |
Caffeic acid glucuronic sulphate | ++++ | ++++ | ++++ | ++++ | ++++ | ++++ | ++++ |
| 42 | 9.3 | C21H20O13 | 479.0835 (+0.1) | 316.023 (−0.9) [Y0−H]−∙ [C15H8O8]−∙ (100) | Myricetin-3-O-glucoside | + | + | - | - | - | - | - |
| 43 | 9.3 | C20H24O8SO3 | 471.0967 (−0.5) | 275.0228 +(0.9) [C10H11O4SO3]− (100) 195.0651 (+6.1) [C10H11O4]− (50) |
Acetosyringone sulphate | - | - | - | - | ++ | ++ | ++ |
| 44 | 9.3 | C28H24O15 | 599.1036 (+0.7) | 316.022 (−0.8) [Y0−H]−∙ [C15H8O8]−∙ (100) | Myricetin-3-O-pentoside-gallate | - | - | - | - | - | - | + |
| 45 | 9.3 | C30H28O17 | 659.1244 (+1.5) | 316.019 (−1.7) [Y0−H]−∙ [C15H8O8]−∙ (100) 479.0811 (+4.2) [C21H19O13]− (20) |
Myricetin-3-O-(3-caffeic acid-glucoside) | - | - | - | - | + | ++ | +++ |
| 46 | 9.4 | C23H22O14 | 521.0931 (−1.1) | 316.023 (−0.9) [Y0−H]−∙ [C15H8O8]−∙ (100) | Myricetin 3-O-(6-acetylgalactoside) | - | - | + | ++ | +++ | ||
| 47 | 9.4 | C29H26O16 | 629.1143 (+0.9) | 316.023 (−0.9) [Y0−H]−∙ [C15H8O8]−∙ (100) | 2’-C-methyl-myricetin-3-O-rhamnoside-gallate | - | - | - | - | - | + | ++ |
| 48 | 9.4 | C22H26O8SO3 | 599.1042 (+0.8) | 447.0932 (+0.2) [C21H19O11]− (30) 313.0563 (+0.5) [C13H13O9]− (100) 169.0141 (+1.0) [C7H5O5]− (40) |
Di-galloyl-hexose malic acid | - | - | + | + | - | - | - |
| 49 | 9.4 | C28H24O15 | 599.1045 (−0.4) | 447.0943 (−0.8) [C21H19O11]− (50) 285.0404 (0.1) [Y0−H]−∙ [C15H9O6]− (100) |
Kaempferol-galloyl-hexoside | - | ++ | - | - | - | - | - |
| 50 | 9.5 | C9H10O5 | 197.0445 (+5.5) | 124.0166 (−0.4) [C6H4O3]− (100) | Syringic acid | +++ | - | - | - | - | - | - |
| 51 | 9.5 | C28H24O15 | 599.1037 (+0.9) | 447.0931 (+0.3) [C21H19O11]− (30) 316.022 (−0.8) [Y0−H]−∙ [C15H8O8]−∙ (100) |
Myricetin-3-O-pentoside-gallate isomer | - | - | - | - | ++ | ++ | ++ |
| 52 | 9.6 | C29H26O16 | 629.1143 (+0.9) | 316.023 (−0.9) [Y0−H]−∙ [C15H8O8]−∙ (100) | 2′-C-methyl-myricetin-3-O-rhamnoside-gallate isomer | - | - | - | - | + | ++ | - |
| 53 | 9.8 | C13H14N2O3 | 203.0818 (+4.0) | 142.0648 (+9.2) [C10H8N]− (40) | Tryptophan | - | - | ++++ | ++ | - | - | - |
| 54 | 9.8 | C13H14N2O3 | 245.0932 (+0.8) | 203.0818 (+4.0) [C11H11N2O2]− (100) 142.0648 (+9.2) [C10H8N]− (40) |
N-acetyl-tryptophan | ++++ | + | - | - | ++++ | +++ | +++ |
| 55 | 9.8 | C14H14N2O5 | 289.0830 (−0.1) | 203.0818 (+4.0) [C11H11N2O2]− (100) | N-manoyl-tryptophan | +++ | +++ | +++ | - | +++ | ++ | ++ |
| 56 | 9.8 | C24H22O5 | 549.0891 (−1.0) | 316.025 (−2.2) [Y0−H]−∙ [C15H8O8]−∙ (100) 217.0250 (−0.8) [C14H7O6]− (20) |
Myricetin-3-O-acetyl--malonyl-deoxyhexose | - | - | - | + | - | - | - |
| 57 | 10.0 | C27H36O12 | 551.2134 (+0.0) | 357.1346 (−0.7) [C20H12O6]− (100) | Pinoresinol derivative | - | - | + | - | - | - | - |
| 58 | 10.1 | C21H22O10 | 433.1136 (+1.0) | 271.0610 (−0.1) [Y0]− [C15H11O5]− (100) | Naringenin-7-O-glucoside | ++ | ++ | - | - | - | - | - |
| 59 | 10.1 | C21H18O11 | 445.0775 (+0.3) | 269.0456 (−0.1) [Y0]− [C15H9O5]− (100) | Apigenin-7-O-glucuronide | ++++ | +++ | - | - | - | - | - |
| 60 | 10.2 | C23H22O13 | 505.0995 (−1.2) | 316.0230 (−0.9)[Y0−H]−∙ [C15H8O8]−, (100) 217.0253 (−1.9) [C14H7O6]− (15) |
Myricetin-3-O-acetyl-deoxyhexose | - | - | - | - | +++ | +++ | ++++ |
| 61 | 10.5 | C28H26O14 | 585.1247 (+0.4) | 439.0880 (+0.5) [C19H19O13]− (100) 271.0608 (+1.2) [Y0]− [C15H11O5]− (10) |
Prunin-6′’-O-gallate | +++ | +++ | - | - | |||
| 62 | 10.5 | C18H18O7SO3 | 425.0545 (+0.3) | 345.0980 (+0.0) [C18H17O7]− (40) 315.0872 (+0.5) [C17H15O6]− (60) 300.0638 (+0.6) [C16H12O6]−∙ (100) |
3′,4′,5′-Trimethoxyflavanone sulphate | - | - | - | +++ | +++ | +++ | |
| 63 | 10.6 | C22H26O8SO3 | 497.1125 (−0.3) | 417.1556 (−0.3) [C22H25O8]− (100) 181.0493 (+7.4) [C9H9O4]− (90) |
Syringaresinol sulphate | ++ | +++ | ++ | ++ | +++ | +++ | ++++ |
| 64 | 10.7 | C17H24O7SO3 | 467.1019 (+1.1) | 387.1448 (+0.4) [C17H23O7]− (100) 372.1212 (+0.5) [C16H20O7]−∙ (90) 357.0978 (+0.4) [C19H17O7]− (40) 181.0494 (+7.0) [C9H9O4]− (50) 151.0309 (+6.8) [C8H7O3]− (40) |
Medioresinol sulphate | - | - | - | - | ++ | +++ | +++ |
| 65 | 10.7 | C23H22O12 | 489.1042 (−0.8) | 300.0280 (−1.6) [Y0−H]−∙ [C15H8O7]−∙ (100) 271.0153 (−1.9) [C14H7O6]− (30) |
Quercetin-3-O-acetyl-rhamnoside | + | ++ | - | - | - | - | - |
| 66 | 11.0 | C29H26O14 | 597.1245 (−0.5) | 413.0887 (−2.2) [C21H17O9]− (10) 301.03607 (−1.9) [C15H9O7]− (20) 269.0456 (−0.3) [Y0]− [C15H9O5]−∙ (100) |
Apigenin derivative | + | ++ | - | - | - | - | - |
| 67 | 11.2 | C15H12O6 | 287.0563 (+0.6) | 151.0031 (+3.9) [1,3A−] [C7H3O4]− (20) 135.0435 (−0.8) [1,3B−] [C8H7O2]− (100) |
2-Hydroxynaringenin | ++ | ++ | - | - | - | - | - |
| 68 | 11.3 | C18H18O7SO3 | 425.0553 (+0.9) | - | 3′,4′,5′-Trimethoxyflavanone sulphate isomer | - | - | - | - | ++ | ++ | ++ |
| 69 | 11.5 | C22H26O8SO3 | 497.1135 (−2.3) | 417.1164 (−2.1) [C22H25O8]− (50) 402.1326 (−1.5) [C21H22O8]− (90) 387.1093 (−2.0) [C20H19O8]− (60) 181.0500 (+3.4) [C9H9O4]− (100) |
Syringaresinol sulphate isomer | - | - | - | - | + | ++ | ++ |
| 70 | 11.5 | C20H22O6SO3 | 437.0904 (+1.0) | 357.1339 (+1.4) [C20H12O6]− (100) 342.1104 (+1.3) [C19H18O6]− (85) 151.0391 (+6.3) [C8H7O3] (70) |
Pinoresinol sulphate | ++++ | +++ | +++ | +++ | ++++ | ++++ | ++++ |
| 71 | 12.1 | C20H22O6SO3 | 437.0916 (+1.8) | 357.1339 (+1.4) [C20H12O6]− (100) | Pinoresinol sulphate isomer | ++ | + | - | - | +++ | +++ | +++ |
| 72 | 12.2 | C15H20O6 | 285.0403 (+0.6) | 199.0392 (+4.2) [C12H7O3]− (50) 175.0390 (+6.1) [C10H7O3]− (60) 151.0029 (+4.9) [1,3A−] [C7H3O4]− (40) 133.0279 (−8.3) [1,3B−] [C8H5O2]− (100) |
Luteolin | ++ | ++ | - | - | - | - | - |
| 73 | 12.2 | C25H24O14 | 547.1102 (−1.6) | 316.023 (−0.9) [Y0−H]−∙ [C15H8O8]−∙ (100) | Myricetin-3-O-diacetylrhamnoside | + | + | - | + | +++ | ++ | ++++ |
| 74 | 12.3 | C15H12O6 | 287.0565 (−1.2) | 269.0458 (−1.0) [C15H9O5]− (30) 259.0614 (+0.6) [C14H11O5]− (30) 177.0546 (+6.6) [C10H9O3]− (100) 151.0031(+3.8) [1,3A−] [C7H3O4]− (40) |
Dihydrokaempferol | ++ | +++ | - | - | - | - | - |
| 75 | 13.3 | C18H22O5 | 327.2175 (−0.6) | - | Trihydroxy-10,15-octadecadienoic acid | +++ | +++ | +++ | +++ | ++ | ++ | ++ |
| 76 | 13.5 | C15H10O5 | 269.0457 (−0.6) | 227.0347 (−1.1) [C13H7O4]− (60) 151.0030 (+2.5) [1,3A−] [C7H3O4]− (70) 117.0324 (+9.1) [1,3B−] [C8H7O]− (100) |
Apigenin | +++ | + | - | - | - | - | - |
| 77 | 13.7 | C15H12O5 | 271.0615 (−1.3) | 187.0393 (+4.3) [C11H7O3]− (40) 151.0030 (+3.4) [1,3A−] [C7H3O4]− (50) 119.0490 (+9.9) [1,3B−] [C8H7O]− (100) |
Naringenin | +++ | ++++ | - | - | - | - | - |
| 78 | 14.1 | C18H34O5 | 329.2332 (−0.5) | - | Trihydroxy-10-octadecenoic acid | +++ | ++++ | ++ | ++ | ++ | ++ | ++ |
| 79 | 14.3 | C13H24O3SO3 | 307.1220(−0.2) | - | Oxo-tridecanoic acid sulphate | + | - | ++++ | ++ | ++ | +++ | +++ |
| 80 | 14.9 | C18H12O4 | 287.2227 (+0.4) | - | 10, 16-Dihydroxyhexadecanoic acid | + | - | - | - | +++ | ++ | ++ |
-: not detected.