Table 2.
Mass spectral interpretation of assigned compounds in soybean and Sojae semen praeparatum products.
| Compound No. | Assigned Identity (Ion Mode) | MS/MS Fragments Ions |
|---|---|---|
| 2 | Raffinose (+) | 543.1474[M + K]+, 381.0905[M + K − glu + H2O]+, |
| 3 | Stachyose (+) | 705.2045[M + K]+, 543.1471[M+K − glu]+, |
| (−) | 711.3077[M + HCOO]−, 665.3014[M − H]−, 485.2130[M – H − glu]−, 341.1514[M − H − 2glu + 2H2O]−, | |
| 5 | N−(3−Indolylacetyl)−dl−aspartic acid (+) | 291.0955[M + H]+, 161.0645[C5H6O2N + H]+, 139.0428[M + H − C8H6N − 2H2O]+, |
| (−) | 289.1078[M − H]−, 271.0968[M − H − H2O]−, 245.1127[M − H − CO2]−, 227.1008[M − H − CO2 − H2O]−, | |
| 6 | Daidzin (+) | 439.1128[M + Na]+, 417.1307[M + H]+, 277.0551[M + Na − glu + H2O]+, 255.0728[M + H − glu + H2O]+, |
| (−) | 461.1650[M + HCOO]−, 415.1556[M − H]−, 253.0825[M − H − glu + H2O]−, | |
| 7 | Glycitin (+) | 469.1235[M + Na]+, 447.1429[M + H]+, 307.0662[M + Na − glu + H2O]+, 285.0839[M + H – glu + H2O]+, |
| 8 | Genistin (+) | 433.1266[M + H]+, 271.0674[M + H – glu + H2O]+, 243.0712[M + H – glu + H2O − CO]+, 215.0752[M + H – glu + H2O − 2CO]+, 153.0218[M + H − C13H12O7]+, |
| (−) | 477.1629[M + HCOO]−, 431.1529[M − H]−, 269.0795[M – H – glu + H2O]−, | |
| 9 | 6″−O−malonyldaidzin (+) | 525.1146[M + Na]+, 503.1335[M + H]+, 481.1244[M + Na − CO2]+, 439.1133[M + Na − malonyl − H2O]+, 277.0549[M + Na – malonyl − glu]+, 255.0728[M + H – malonyl − glu]+, |
| 10 | 6″−O−malonylglycitin (+) | 533.1451[M + H]+, 285.0845[M + H – malonyl − glu]+, |
| 11 | 6″−O−acetyldaidzin (+) | 459.1435[M + H]+, 255.0726[M + H – acetyl − glu]+, |
| (−) | 503.1805[M + HCOO]−, 457.1720[M − H]−, 253.0822[M − H − acetyl − glu]−, | |
| 12 | 6″−O−acetylglycitin (+) | 489.1535[M + H]+, 285.0839[M + H – acetyl − glu]+, |
| 13 | 6″−O−malonylgenistin (+) | 541.1093[M + Na]+, 523.0995[M + Na − H2O]+, 519.1285[M + H]+, 497.1167[M + Na − CO2]+, 455.1096[M + Na – malonyl − H2O]+, 293.0505[M + Na – malonyl − glu]+, 271.0678[M + H – malonyl − glu]+, |
| 14 | Daidzein (+) | 277.0550[M + Na]+, 255.0726[M + H]+, 237.0611[M + H − H2O]+, 227.0762[M + H − CO]+, 199.0806[M + H − 2CO]+, 181.0695[M + H − 2CO − H2O]+, 137.0273[M + H − C8H6O]+, 91.0582[M + H − H2O − C9H6O2]+, |
| 15 | 6″−O−acetylgenistin (+) | 475.1379[M + H] +, 271.0682[M + H − acetyl − glu]+, |
| (−) | 519.1784[M + HCOO]−, 473.1689[M − H]−, 269.0795[M − H – acetyl − glu]−, | |
| 16 | Glycitein (+) | 307.0672[M + Na]+, 285.0840[M + H]+, 270.0599[M + H − CH3]+, 242.0642[M + H − CH3 − CO]+, 169.0614[M + H − C8H4O]+, 141.0740[M + H − C9H4O2]+, |
| (−) | 283.0969[M − H]−, 268.0714[M − H − CH3]−, 240.0729[M − H − CH3 − CO]−, 196.0776[M − C2H3O − OH − OH]−, | |
| 17 | Methylarginine (+) | 207.1452[M + H + H2O]+, 189.1321[M + H]+, 161.1377[M + H − H2O]+, |
| 18 | Genistein (+) | 271.0680[M + H]+, 253.0565[M + H − H2O]+, 243.0716[M + H − CO]+, 215.0757[M + H − 2CO]+, 153.0223[M + H − C8H6O]+, |
| 20 | Dimorphecolic acid (+) | 297.2517[M + H]+, 279.2398[M + H − H2O]+, 261.2287[M + H − 2H2O]+, 233.2328[M + H − 2H2O − CO]+, 109.1051[M + H − C9H17COOH − CH4]+, 97.1051[M + H − C9H17COOH − C2H4]+, 81.0743[M + H − C9H17COOH − C3H8]+, 67.0590[M + H − C9H17COOH − C4H10]+ |
| 22 | α−Linolenic acid (+) | 297.2517[M + H + H2O]+, 279.2408[M + H]+, 149.0276[M + H − C6H3COOH]+, 135.1206[M + H − C7H15COOH]+, 125.1000[M + H − C8H13COOH]+, 123.1200[M + H − C8H15COOH]+, 109.1045[M + H − C9H17COOH]+, 95.0892[M + H − C10H19COOH]+, 81.0738[M + H − C11H21COOH]+, 67.0588[M + H − C12H23COOH]+, |
| 24 | Linoleic acid (+) | 313.2827[M + H + CH3OH]+, 281.2567[M + H]+, 263.2443[M + H − H2O]+, 239.2433[M + H + CH3OH − H2O − C4H8]+, 221.2318[M + H − CH3COOH]+, 147.1210[M + H + CH3OH − C12H22]+ 133.1051[M + H + CH3OH − C13H24]+, 109.1049[M + H − C9H19COOH]+, 95.0895[M + H − C10H21COOH]+, 71.0902[M + H − C12H21COOH]+, 57.0755[M + H − C13H23COOH]+, |
| 25 | Oleic acid (+) | 315.2915[M + H + CH3OH]+, 283.2461[M + H]+, 271.5449[M + H + CH3OH − CO2]+, 267.0220[M + H − CH4]+, 265.2757[M + H − H2O]+, 187.1151[M + H + CH3OH − C9H20]+, 171.0300[M + H − C8H16]+, 114.9656[M + H − C9H15COOH]+, 96.9540[M + H − C10H21COOH]+, 83.0875[M + H − C11H23COOH]+, 57.0750[M + H − C13H25COOH]+ |
| 27 | Palmitic acid (+) | 257.2565[M + H]+, 201.1894[M + H − C4H8]+, 97.1025[M + H − H2O − C10H22]+, 71.0902[M + H − C10H21COOH]+, 57.0753[M + H − C11H23COOH]+, |
| 28 | Stearic acid (+) | 285.3050[M + H]+, 267.2656[M + H − H2O]+, 126.9036[M + H − C8H17COOH]+, 83.0895[M + H − C10H21COOH − CH4]+, 69.0739[M + H − C11H23COOH − CH4]+, 57.0742[M + H − C13H27COOH]+, |
| 32 | Sorbitol (−) | 241.0915[M + CH3COO]−, 223.0801[M + CH3COO − H2O]−, 181.0622[M − H]−, 149.0803[M – H − CH3OH]−, |
| 42 | Gheddic acid (−) | 507.3340[M − H]−, 279.2671[M – H − C13H27COOH]−, 153.0148[M – H − C22H45COOH]−, |
| 43 | Nonadecanoic acid (−) | 297.2814[M − H]−, 279.2672[M – H − H2O]−, 183.1614[M − H − C5H9COOH]−, |