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. 2019 Nov 5;9:15992. doi: 10.1038/s41598-019-52404-1

Table 2.

Table of compounds detected in positive and negative ionization modes.

S. No. Name Molecular Formula RT (min) m/z Ion Type Exact Mass error (ppm) MS/MS
1 2,16,19,20,25-Pentahydroxycucurbit-5-ene-3,11,22-trione C30H46O8 4.02 557.3082 [M + Na]+ 557.3085 −0.52 536.7906, 512.2362, 496.5966, 481.2945
533.3131 [M-H]− 533.3109 4.13 427.2491, 515.3008, 497.2910, 301.1816
2 2,16,19,20,25-Pentahydroxycucurbita-5,23-diene-3,11,22-trione (2α,16β,20 R,23E)-form C30H44O8 4.13 577.3022 [M + HCOOH-H]− 577.3007 2.56 425.2338, 513.2860. 495.2780, 443.2437
555.2927 [M + Na]+ 555.2928 −0.25 511.2225, 534.2230, 438.1933, 492.2522
3 2,16,20-Trihydroxycucurbita-1,5,25-triene-3,11,22-trione (16α,20 R)-form, 23,24E-didehydro, 2-O-β-D-glucopyranoside C36H50O11 4.11 681.3244 [M + Na]+ 681.3245 −0.20 327.1031, 349.1274, 563.2526
4 22-Deoxocucurbitacin D C30H46O6 4.62 503.3363 [M + H]+ 503.3367 −0.83 485.3256, 467.3154, 449.3045, 167.1062, 185.1172
5 22-Deoxocucurbitoside B C42H62O14 4.82 813.4032 [M + Na]+ 813.4032 0.03 569.7445, 699.3225, 319.2262, 495.1852
835.4121 [M + HCOOH-H]− 835.4111 1.24 789.4066, 643.3511, 505.2947
6 25-Hydroxycucurbita-5,23-diene-3,7-dione C30H46O3 8.43 477.3333 [M + Na]+ 477.3339 −1.29 433.2312, 394.0185
7 3,7,23-Trihydroxycucurbita-5,24-dien-19-al (3β,7β,23 S)-form, 7-O-β-D-glucopyranoside C36H58O9 7.13 657.3969 [M + Na]+ 657.3973 −0.61 301.1422, 427.2155, 205.0293
679.4064 [M+HCOOH-H]− 679.4052 1.78 633.4005, 471.3463, 356.7645
8 3,7,25,26-Tetrahydroxycucurbita-5,23-dien-19-al (3β,7β,23E,25ξ) form, 7-O-β-D-glucopyranoside C36H58O10 4.15 673.3921 [M+Na]+ 673.3922 −0.18 657.3561, 205.0273, 189.1658
695.4009 [M+HCOOH-H]− 695.4001 1.14 649.3140, 605.5615, 493.3949
9 3,7,25-Trihydroxycucurbita-5,23-dien-19-al C30H48O4 7.91 495.3448 [M+Na]+ 495.3445 0.64 451.355
10 3,7,4′-Trihydroxyflavone (5-Deoxykaempferol) C15H10O5 4.14 293.0423 [M+Na]+ 293.0420 0.87 NP
269.0452 [M-H]− 269.0445 2.79 NP
11 3-Hydroxy-7-methoxy-27-norcucurbita-5,23-dien-25-one C30H48O3 3.96 457.3679 [M+H]+ 457.3676 0.61 305.2477, 179.1431, 439.3565, 421.3459, 287.2360
12 6-C-β-D-Glucopyranosyl-4′,5,7-trihydroxyflavone 2”-O-[4-hydroxy-E-cinnamoyl-( → 6)-β-D-glucopyranosyl] C36H36O17 3.37 741.2042 [M + H]+ 741.2025 2.26 433.1130, 579.1417, 313.0706, 147.0440, 415.1021, 367.0809, 397.0913
739.1885 [M-H]− 739.1869 2.20 593.1515, 413.0880, 293.0450, 265.0723, 341.0659
13 6-C-β-D-Glucopyranosyl-4′,5,7-trihydroxyflavone 2”-O-[4-hydroxy-3-methoxy-E-cinnamoyl-( → 6)-β-D-glucopyranosyl] C37H38O18 3.37 771.2118 [M + H]+ 771.2131 −1.67 433.1101, 415.1032, 177.0546, 313.0703, 367.0790, 337.0723
769.1986 [M-H]− 769.1974 1.51 413.0882, 593.1479, 523.1353, 235.0612
14 6-Methoxyluteolin C16H12O7 3.91 315.0510 [M-H]− 315.0499 3.40 301.0311, 271.0223, 255.0294,
15 Acutoside A C42H68O13 6.20 803.4560 [M + Na]+ 803.4552 0.98 641.4027, 191.1791, 439.3573, 349.0723
825.4639 [M + HCOOH-H]− 825.4631 0.97 618.4083, 207.0506, 779.4564, 659.4155
16 Apigenin-7-O-β-D-glucopyranoside (Apigetrin) C21H20O10 3.34 455.0948 [M + Na]+ 455.0949 −0.15 437.0853, 365.0682, 335.0546
431.0986 [M-H]− 431.0973 3.08 311.0560, 341.0665, 269.0479
17 Bryoamaride C36H54O12 3.77 701.3502 [M + Na]+ 701.3507 −0.78 349.1250
723.3603 [M+HCOOH-H]− 723.3586 2.30 677.3542, 497.2909, 659.3444, 515.3020
18 Chrysoeriol C16H12O6 4.28 299.0555 [M-H]− 299.0550 1.63 284.0320, 255.0291, 227.0371
19 Colocynthoside A C38H54O14 3.53 757.3406 [M+Na]+ 757.3406 0.03 697.3188, 365.1202
779.3496 [M+HCOOH-H]− 779.3485 1.46 733.3436, 553.2810, 493.2604, 672.2780
20 Cucurbit-5-ene-3,23,24,25-tetraol (3β,23 R,24 R)-form 3-O-[β-D-galactopyranosyl-(1 → 6)-β-D-galactopyranoside] C42H72O14 4.26 823.4818 [M + Na]+ 823.4814 0.42 349.0710, 423.3627, 582.7825, 307.0598, 189.1628, 739.9498
845.4902 [M+HCOOH-H]− 845.4893 1.05 799.4849, 637.4320
21 Cucurbit-5-ene-3,23,24,25-tetrol (3β,23 R,24 S)-form,3-O-[β-D-glucopyranosyl-(1 → 6)-β-D-glucopyranoside], 25-O-β-D-glucopyranoside C48H82O19 3.84 985.5335 [M + Na]+ 985.5343 −0.76 349.0692, 307.0597, 501.2505, 582.7740
22 Cucurbita-5(10),6,23-triene-3,25-diol 3β-form C30H48O2 3.86 441.3722 [M + H]+ 441.3727 −1.15 423.3641, 231.1363, 173.1346, 189.1617
23 Cucurbita-5,23-diene-3,7,25-triol (3β,7β,23E)-form C30H50O3 4.26 441.3728 [M-H2O + H]+ 441.3727 0.21 423.3618, 189.1643, 161.1326, 203.1793
24 Cucurbita-5,24-diene-3,7,22,23-tetrol (3β,7α,22 S,23 S)-form, 3,23-di-O-β-D-allopyranoside C42H70O14 4.44 821.4653 [M + Na]+ 821.4658 −0.58 349.0706, 581.2703, 247.0392, 499.2150, 419.2195
843.4753 [M + HCOOH-H]− 843.4737 1.94 797.4697, 635.4164
25 Cucurbitacin A 2-O-β-D-glucopyranoside C38H56O14 3.72 759.3564 [M + Na]+ 759.3562 0.23 715.2998, 553.2460, 365.0908, 634.2750
26 Cucurbitacin C C32H48O8 4.74 583.3236 [M + Na]+ 583.3241 −0.92 523.3031, 567.2886, 437.7494, 541.3094
605.3330 [M + HCOOH-H]− 605.3320 1.61 481.2963, 499.3059, 559.3277, 541.3163
27 Cucurbitacin D C30H44O7 4.20 539.2972 [M + Na]+ 539.2979 −1.34 342.9670, 181.0847
28 Cucurbitacin E C32H44O8 4.84 579.2935 [M + Na]+ 579.2928 1.14 519.2721, 485.2119, 355.1863
29 Cucurbitacin E 2-O-β-D-glucopyranoside C38H54O13 4.08 741.3460 [M + Na]+ 741.3457 0.46 681.3248, 597.7910, 349.1254
763.3550 [M + HCOOH-H]− 763.3535 1.90 717.3487, 657.3276, 495.2745, 699.3376
30 Cucurbitacin F C30H46O7 4.15 541.3136 [M + Na]+ 541.3136 0.05 483.2726, 531.7472, 465.2681
563.3226 [M + HCOOH-H]− 563.3215 2.02 517.3162, 499.3065, 385.2386
31 Cucurbitacin I C30H42O7 3.65 515.3006 [M + H]+ 515.3003 0.52 497.2895, 479.2755, 385.1999
32 Cucurbitacin I 2-O-β-D-glucopyranoside C36H52O12 3.75 699.3352 [M + Na]+ 699.3351 0.15 671.3258, 598.2973, 349.1256
721.3439 [M + HCOOH-H]− 721.3430 1.27 675.3383, 657.3262, 497.2907, 341.1762, 513.2852
33 Cucurbitacin J 2-O-β-D-glucopyranoside C36H54O13 3.65 717.3460 [M + Na]+ 717.3457 0.47 633.8128, 349.1253, 497.2779
739.3548 [M + HCOOH-H]− 739.3535 1.69 605.2963, 675.3383, 425.2335, 513.2860
34 Cucurbitacin P C30H48O7 3.64 543.3294 [M + Na]+ 543.3292 0.32 NP
565.3382 [M + HCOOH-H]− 565.3371 1.93 519.3332, 501.3227, 471.3118, 357.2429, 489.3237
35 Cucurbitacin Q C32H48O8 4.54 583.3233 [M + Na]+ 583.3241 −1.44 523.303
605.3329 [M + HCOOH-H]− 605.3320 1.45 559.3278, 481.2967, 499.3080, 541.3182
36 Cucurbitacin S C30H42O6 3.76 499.3051 [M + H]+ 499.3054 −0.63 481.2944, 317.2113, 385.2015, 463.2838
37 Cucurbitacin S 2-O-β-D-glucopyranoside C36H52O11 3.77 683.3399 [M+Na]+ 683.3402 −0.41 349.1261, 158.9628
38 Dihydrocucurbitacin C C32H50O8 4.62 585.3393 [M+Na]+ 585.3398 −0.84 525.3183, 225.0703, 485.3231, 183.0586
607.3490 [M+HCOOH-H]− 607.3477 2.18 561.3439, 483.3123, 501.3229, 543.3337, 359.2238
39 Kaempferol 3-O-neohesperidoside C27H30O15 3.27 595.1657 [M+H]+ 595.1657 −0.08 433.1126, 415.1019, 313.0704, 337.0703, 367.0811, 271.0584
593.1513 [M-H]− 593.1501 2.03 413.0876, 293.0464, 473.1101, 542.1834
40 Karavilagenin D C30H46O4 6.87 493.3287 [M+Na]+ 493.3288 −0.27 448.9751, 288.9226, 235.0106
41 Karaviloside IX C42H68O14 5.33 819.4501 [M+Na]+ 819.4501 −0.03 349.0690
42 Karaviloside XIII C36H58O8 7.55 641.4013 [M+Na]+ 641.4024 −1.70 479.3519, 560.9857. 512.9451, 185.0430
663.4110 [M+HCOOH-H]− 663.4103 1.09 455.3527, 617.4050, 207.0499, 371.3616
43 Khekadaengoside K C30H42O10 3.57 585.2668 [M+Na]+ 585.2670 −0.37 349.1258, 423.2119, 501.7384
561.2706 [M-H]− 561.2694 2.10 543.2603, 399.2198
44 Kuguacin F C30H42O5 4.82 483.3109 [M+H]+ 483.3105 0.83 341.2108, 441.2995, 383.2207
45 Kuguacin G C30H44O6 4.53 501.3209 [M+H]+ 501.3211 −0.33 483.3107, 465.2999, 447.2893, 327.2320, 285.1849
46 Kuguacin H C30H44O5 6.29 507.3069 [M+Na]+ 507.3081 −2.36 317.1040
47 Kuguaglycoside D C30H50O4 6.55 497.3603 [M+Na]+ 497.3601 0.34 NP
48 Luteolin 7-O-β-D-glucopyranoside (Cynaroside) C21H20O11 3.20 449.1076 [M+H]+ 449.1078 −0.53 299.0554, 353.0655, 329.0655, 395.0760, 413.0886
447.0930 [M-H]− 447.0922 1.82 357.0625, 327.0507, 429.0831, 297.0386
49 Meloside A C36H36O18 3.30 757.1970 [M+H]+ 757.1974 −0.58 433.1122, 313.0704, 415.1018, 163.0388, 397.0901, 367.0813
755.1831 [M-H]− 755.1818 1.73 593.1515, 413.0893, 281.0664, 341.0870, 179.0350
50 Momordicoside E C37H60O12 4.25 695.4009 [M-H]− 695.4001 1.14 487.3411, 650.4022, 179.0559, 473.8553
51 Momordicoside O C42H68O15 3.67 835.4450 [M+Na]+ 835.4450 −0.05 674.3980

*NP = Not performed.