Peak NO.
|
tR/min
|
Formula
|
Negative ion(m/z)
|
Positive ion(m/z)
|
Identity
|
Error /ppm
|
Source
|
Calcd. mass (m/z)
|
Measured mass (m/z)
|
MS/MS
|
Calcd. mass (m/z)
|
Measured mass (m/z)
|
MS/MS
|
ZZ
|
ZS
|
DH
|
DDC
|
SB
|
CB
|
1
|
0.80
|
C12H22O11
|
341.1084
|
341.1088
|
387.1143[M+HCOO]-
|
|
|
365.1028[M+Na]+, 707.1824[2M+Na]+
|
Unknown 1
|
1.2
|
-
|
-
|
+
|
-
|
+
|
+
|
2
|
0.83
|
C7H12O6
|
191.0497
|
191.0562
|
127.039[M-H-2H2O-CO]-, 109.0290[M-H-3H2O-CO]-, 93.0342[M-H-3H2O-CO2]-
|
|
|
215.0492[M+Na]+
|
Quinic acid
|
5.2
|
+
|
+
|
-
|
-
|
+
|
+
|
3
|
1.04
|
C6H8O7
|
191.0192
|
191.0195
|
|
|
|
215.0162[M+Na]+
|
Citric acid
|
1.6
|
+
|
-
|
+
|
+
|
+
|
+
|
4
|
1.05
|
C12H16O8
|
287.0767
|
287.0772
|
333.0831[M+HCOO]-, 125.0232[M-H-Glc]-
|
|
|
311.0742[M+Na]+, 127.0388[M+H-Glc]+
|
Unknown 2
|
1.7
|
-
|
+
|
-
|
-
|
+
|
+
|
5
|
1.16
|
C13H16O10
|
331.0665
|
331.0673
|
271.0462[M-H-C2H4O2]-, 211.0232[M-H-2C2H4O2]-, 169.0137[M-H-2C2H4O2-C2H2O]-
|
|
|
355.0575[M+Na]+
|
Gallic acid-4-O-β-D-glucopyranoside
|
2.4
|
-
|
-
|
+
|
-
|
-
|
+
|
6
|
1.27
|
C31H47O24
|
|
|
|
803.2457
|
803.2443
|
825.2187[M+Na]+
|
Unknown 3
|
1.6
|
-
|
-
|
-
|
-
|
+
|
+
|
7
|
1.32
|
C13H16O10
|
331.0665
|
331.0669
|
169.0137[M-H-Glc]-, 151.0023[M-H-Glc-H2O]-
|
|
|
|
Glucosyringic acid
|
1.2
|
-
|
-
|
+
|
-
|
-
|
+
|
8
|
1.43
|
C7H6O5
|
169.0137
|
169.0136
|
125.0239[M-H-CO2]-
|
171.0293
|
171.0285
|
127.0387[M+H-CO2]+
|
Gallic acid
|
-0.6
|
-
|
-
|
+
|
-
|
+
|
+
|
9
|
1.47
|
C30H22O7
|
493.1287
|
493.1289
|
|
|
|
517.1169[M+Na]+
|
Unknown 4
|
0.4
|
-
|
-
|
+
|
-
|
-
|
+
|
10
|
1.48
|
C16H22O11
|
389.1084
|
389.1091
|
227.0175[M-H-Glc]-
|
|
|
359.0906[M+Na]+, 229.1367[M+H-Glc]+
|
Deacetylasperulosidic acid
|
1.8
|
+
|
-
|
-
|
-
|
+
|
+
|
11
|
1.52
|
C25H32O16
|
587.1765
|
587.1773
|
|
589.1921
|
589.1773
|
611.1543[M+Na]+
|
Unknown 5
|
0.7
|
-
|
+
|
-
|
-
|
+
|
+
|
12
|
1.52
|
C16H20O11
|
387.0927
|
387.0937
|
775.18451[M+HCOO]-, 225.0363[M-H-Glc]-
|
|
|
411.0834[M+Na]+
|
Unknown 6
|
2.6
|
-
|
+
|
-
|
-
|
+
|
+
|
13
|
1.56
|
C19H26O15
|
493.1193
|
493.1200
|
169.0132[M-H-2Glc]-, 125.0233[M-H-2Glc-CO2]-
|
|
|
517.1115[M+Na]+, 127.0354[M+H-2Glc-CO2]+
|
Gallate-O-diglucoside
|
1.4
|
-
|
-
|
+
|
-
|
-
|
+
|
14
|
1.66
|
C14H16O11
|
359.0614
|
359.0616
|
315.0681[M-H-CO2]-, 153.0173[M-H-CO2-Glc]-, 125.0232[M-H-CO2-Glc-CO]-
|
|
|
383.0541[M+Na]+, 127.0378[M+H-CO2-Glc-CO]+
|
Unknown 7
|
0.6
|
-
|
+
|
-
|
-
|
+
|
+
|
15
|
1.76
|
C16H22O12
|
405.1033
|
405.1039
|
287.0750[M-H-C8H8O]-, 125.0232[M-H-C8H8O-Glc]-
|
|
|
429.0963[M+Na]+, 245.09784[M+H-Glc]+
|
Unknown 8
|
1.5
|
-
|
+
|
-
|
-
|
+
|
+
|
16
|
1.84
|
C16H22O10
|
373.1135
|
373.1190
|
211.0629[M-H-Glu]-, 193.0534[M-H-Glu-H2O]-
|
|
|
397.1061[M+Na]+, 229.1398[M+H-C8H8O2]+
|
Gardoside
|
0.3
|
+
|
-
|
-
|
-
|
+
|
+
|
17
|
1.89
|
C16H22O12
|
405.1033
|
405.1039
|
287.0716[M-H-C8H8O], 125.0232[M-H-C8H8O-Glc]-
|
|
|
429.0963[M+Na]+
|
Unknown 9
|
1.5
|
-
|
+
|
-
|
-
|
+
|
+
|
18
|
1.97
|
C16H24O11
|
391.1240
|
391.1241
|
229.0721[M-H-Glc]-, 211.0659[M-H-Glc-H2O]-, 167.0694[M-H-Glc-H2O-CO2]-
|
|
|
415.1135[M+Na]+
|
Caryoptosidic acid
|
0.3
|
+
|
-
|
-
|
-
|
+
|
+
|
19
|
2.11
|
C10H12O7
|
243.0505
|
243.0502
|
169.0124[M-H-C3H6O2], 125.0237[M-H-C3H6O2-CO2]
|
|
|
|
Glycerinmonogallete
|
-1.2
|
-
|
-
|
+
|
-
|
-
|
+
|
20
|
2.36
|
C16H26O9
|
361.1499
|
361.1499
|
407.1550[M+HCOO]-, 199.0966[M−H-Glc]-, 181.0858[M−H-Glc-H2O]-,137.0957[M−H-Glc-H2O-CO2]-
|
|
|
385.1436[M+Na]+, 201.0429[M+H-Glc]+,
|
Unknown 10
|
0.0
|
+
|
-
|
-
|
-
|
+
|
+
|
21
|
2.43
|
C16H24O11
|
391.1240
|
391.1240
|
783.2554[2M-H]-, 229.0708[M−H-Glc]-
|
|
|
415.1177[M+Na]+, 253.0679[M+Na-Glc]+, 229.1410[M+Na-Glc-H2O]+, 211.9930[M+Na-Glc-2H2O]+
|
Shanzhiside
|
0.0
|
+
|
-
|
-
|
-
|
+
|
+
|
22
|
2.52
|
C16H26O9
|
361.1499
|
361.1497
|
407.1522[M+HCOO]-,723.3071[2M-H]-, 199.0963[M−H-Glc]-,181.0859[M−H-Glc-H2O]-,137.0958[M−H-Glc-H2O -CO2]-
|
|
|
385.1395[M+Na]+, 747.2789[2M+Na]+
|
Unknown 11
|
-0.3
|
+
|
-
|
-
|
-
|
+
|
+
|
23
|
2.58
|
C11H12O7
|
255.0505
|
255.0505
|
211.0600[M-H-CO2]-, 93.0343[M-H-Glc]-
|
|
|
279.0455[M+Na]+, 229.1398[M+H-CO]+
|
Unknown 12
|
0.0
|
-
|
-
|
-
|
+
|
+
|
+
|
24
|
2.84
|
C16H24O9
|
359.1342
|
359.1346
|
405.1399[M+HCOO]-,197.9606[M-H-Glc]-
|
|
|
383.1262[M+Na]+, 743.2716[2M+Na]+
|
Unknown 13
|
1.1
|
+
|
-
|
-
|
-
|
+
|
+
|
25
|
3.23
|
C17H24O11
|
403.1240
|
403.1246
|
449.1295[M+HCOO]-,241.0705[M-H-Glc]-
|
|
|
427.1147[M+Na]+,831.2433[2M+Na]+, 265.0281[M+Na-Glc]+,
|
Deacetyl-asperulosidic acid methyl ester
|
1.5
|
+
|
-
|
-
|
-
|
+
|
+
|
26
|
3.44
|
C13H14O9
|
313.0560
|
313.0558
|
|
|
|
337.0496[M+Na]+,651.1091[2M+Na]+,319.0424[M+Na-H2O]+,301.0753[M+Na-2H2O]+,
|
Unknown 14
|
-0.6
|
-
|
+
|
-
|
-
|
+
|
+
|
27
|
3.44
|
C16H18O9
|
353.0873
|
353.0869
|
179.0336[M-H--C7H10O5]-,
135.0437[M-H-C7H10O5-CO2]-
|
|
|
377.0836[M+Na]+
|
Chlorogenic acid
|
-1.1
|
-
|
+
|
-
|
-
|
+
|
+
|
28
|
3.52
|
C16H22O11
|
389.1084
|
389.1074
|
345.1171[M-H-CO2]-, 209.0306[M-H-Glc-H2O]-,191.0183[M-H-Glc-2H2O]-
|
|
|
413.1022[M+Na]+
|
Monotropein
|
-2.6
|
+
|
-
|
-
|
-
|
+
|
+
|
29
|
3.59
|
C27H22
|
345.1643
|
345.1616
|
|
|
|
369.1491[M+Na]+, 715.1443[2M+Na]+
|
Unknown 15
|
-7.8
|
+
|
-
|
-
|
-
|
-
|
+
|
30
|
3.66
|
C17H24O11
|
403.1240
|
403.1242
|
449.1311[M+HCOO]-,241.0710[M-H-Glc]-, 223.0605[[M-H-Glc-H2O]-
|
|
|
427.1232[M+Na]+,831.2433[2M+Na]+, 409.1067[M+Na-H2O]+,265.0664[M+Na-Glc]+,247.0527[M+Na-Glc-H2O]+
|
Gardenoside
|
0.5
|
+
|
-
|
-
|
-
|
+
|
+
|
31
|
3.69
|
C16H26O8
|
345.1549
|
345.1554
|
391.1607[M+HCOO]-,691.3181[2M-H]-, 165.0913[M-H-Glc- H2O]-
|
347.1706
|
347.1704
|
369.1530[M+Na]+, 207.0651[M+Na-Glc]+,189.0544[M+Na-Glc-H2O]+
|
Jasminoside B
|
1.4
|
+
|
-
|
-
|
-
|
+
|
+
|
32
|
3.78
|
C17H26O11
|
405.1397
|
405.1397
|
451.1242[M+HCOO]-
|
|
|
427.1147[M+Na]+
|
Unknown 16
|
0.2
|
+
|
-
|
-
|
-
|
+
|
+
|
33
|
3.83
|
C17 H24 O11
|
403.1240
|
403.1238
|
449.1300[M+HCOO]-,241.0700[M-H-Glc]-
|
|
|
427.1190[M+Na]+,831.2433[2M+Na]+, 265.0686[M+Na-Glc]+,247.0582[M+Na-Glc-H2O]+
|
Scandosidemethyl ester
|
-0.5
|
+
|
-
|
-
|
-
|
+
|
+
|
34
|
3.98
|
C21H34O12
|
477.1972
|
477.1975
|
523.1696[M+HCOO]-
|
|
|
|
Unknown 17
|
0.6
|
+
|
-
|
-
|
-
|
+
|
+
|
35
|
4.01
|
C16H26O8
|
345.1549
|
345.1553
|
391.1608[M+HCOO]-
|
347.1706
|
347.1700
|
369.1491[M+Na]+,715.3159[2M+Na]+, 229.1398[M+H-C8H8O2]+
|
Jasminoside G
|
1.2
|
+
|
-
|
-
|
-
|
+
|
+
|
36
|
4.06
|
C13H14O9
|
313.0560
|
313.0562
|
627.1202[2M-H]-
|
|
|
337.0496[M+Na]+, 651.1177[2M+Na]+
|
Unknown 18
|
0.6
|
-
|
+
|
-
|
-
|
+
|
+
|
37
|
4.13
|
C17H28O10
|
391.1604
|
391.1604
|
|
|
|
|
Unknown 19
|
0.0
|
+
|
-
|
-
|
-
|
+
|
+
|
38
|
4.16
|
C15H14O6
|
289.0716
|
289.0708
|
245.0807[M-H-CO2]-
|
291.0869
|
291.0863
|
|
Catechin/Epicatechin
|
-1.4
|
-
|
-
|
+
|
-
|
+
|
+
|
39
|
4.19
|
C16H18O9
|
353.0873
|
353.0874
|
707.1819[M+HCOO]-,191.0522[M-H-Glc]
|
355.1029
|
355.1022
|
377.0781[M+Na]+, 731.1740[2M+Na]+
|
5-O-Caffeoylquinic acid
|
0.3
|
+
|
-
|
-
|
-
|
+
|
+
|
40
|
4.23
|
C13H14O9
|
313.0560
|
313.0578
|
627.1203[2M-H]-
|
|
|
337.0496[M+Na]+
|
Unknown 20
|
0.0
|
-
|
+
|
-
|
-
|
+
|
+
|
41
|
4.33
|
C23H34O15
|
549.1819
|
549.1922
|
595.1924[M+HCOO]-, 225.0763[M-H-2Glc]-, 207[M-H-2Glc-H2O]-
|
|
|
573.1796[M+Na]+,1123.3578[2M+Na]+
|
Genipin-1-O-β-D-gentiobioside*[26]
|
0.5
|
+
|
-
|
-
|
-
|
+
|
+
|
42
|
4.39
|
C11H12O6
|
239.0556
|
239.0562
|
195.0656[M-H-CO2]-,177.0546[[M-H-CO2-H2O]-,149.0589[M-H-CO2-H2O-CO]-
|
|
|
263.0513[M+Na]+
|
Unknown 21
|
2.5
|
-
|
-
|
-
|
+
|
+
|
+
|
43
|
4.48
|
C21H26O13
|
485.1295
|
485.1306
|
531.1357[M+HCOO]-,971.2648[2M-H]-, 177.0186[M-H-C11H18O9-CH2]-
|
487.1452
|
487.1457
|
509.1280[M+Na]+,995.2667[2M+Na]+, 373.1830[M+Na-C8H8O2]+,341.0872[M+H-C5H8O4-CH2]+,179.0339[M+H-C11H18O9-CH2]+
|
Fabiatrin
|
1.6
|
-
|
+
|
-
|
-
|
+
|
+
|
44
|
4.54
|
C27H30O15
|
593.1506
|
593.1514
|
473.1095[M-H-C4H8O4]-
|
595.1663
|
595.1671
|
617.1490[M+Na]+
|
Lonicerin
|
1.3
|
-
|
+
|
-
|
-
|
+
|
+
|
45
|
4.56
|
C17H22O10
|
385.1135
|
385.1136
|
223.0606[M-H-Glc]-, 205.0501[M-H-Glc- H2O]-
|
|
|
409.1067[M+Na]+,795.2334[2M+Na]+, 247.0560[M+Na-Glc]+
|
Unknown 22
|
0.3
|
+
|
-
|
-
|
-
|
+
|
+
|
46
|
4.68
|
C17H24O10
|
387.1296
|
387.1296
|
433.1408[M+HCOO]-, 225.0763[M-H-Glc]-, 207.0660[M-H-Glc-H2O]-
|
389.1448
|
389.1443
|
411.1290[M+Na]+,799.2553[2M+Na]+, 227.0914[M+H-Glc]+, 209.0808[M+H-Glc-H2O]+,191.0703[M+H-Glc-2H2O]+
|
Geniposide*[26]
|
1.3
|
+
|
-
|
-
|
-
|
+
|
+
|
47
|
4.80
|
C33H42O19
|
741.2242
|
741.2246
|
787.2296[M+HCOO]-,579.1746[M-H-Glc]-
|
|
|
765.2151[M+Na]+
|
Naringenin-4'-glucose-7-rutinoside
|
0.5
|
-
|
+
|
-
|
-
|
+
|
+
|
48
|
4.86
|
C21H20O9
|
415.1029
|
415.1042
|
461.1094[M+HCOO]-,253.0505[M-H-Glc]-
|
417.1186
|
417.1183
|
439.1006[M+Na]+, 255.0612[M+H-Glc]+
|
Daidzin*
|
3.1
|
-
|
-
|
-
|
+
|
+
|
+
|
49
|
4.93
|
C16H26O7
|
|
|
375.1661[M+HCOO]-,167.0323[M-H-Glc]-
|
331.1757
|
331.1747
|
353.1586[M+Na]+,683.3264[2M+Na]+, 169.1223[M+H-Glc]+
|
Jasminoside E
|
-3.0
|
+
|
-
|
-
|
-
|
+
|
+
|
50
|
4.94
|
C22H22O10
|
|
|
|
447.1291
|
447.1293
|
469.1173[M+Na]+, 285.0735[M+H-Glc]+, 167.1212[M+H-Glc-C8H6O]+
|
Glycitin
|
0.4
|
-
|
-
|
-
|
+
|
+
|
+
|
51
|
4.96
|
C37H40O16
|
739.2238
|
739.2234
|
|
|
|
763.2059[M+Na]+
|
Unknown 23
|
-0.5
|
+
|
-
|
-
|
-
|
+
|
+
|
52
|
5.08
|
C33H4209
|
741.2242
|
741.2242
|
787.2291[M+HCOO]-,271.0672[M-H-2Glc-Rha]-
|
743.2399
|
743.2404
|
765.2227[M+Na]+, 273.0718[M+H-2Glc-Rha]+
|
Naringenin-4'-glucose-7-neohesperidoside
|
0.0
|
-
|
+
|
-
|
-
|
+
|
+
|
53
|
5.09
|
C27H30O16
|
609.1456
|
609.1465
|
300.0272[M-H-Rha-Glc]-
|
611.1612
|
611.1621
|
633.1438[M+Na]+, 303.0504[M+H-Rha-Glc]-
|
Rutin
|
1.5
|
+
|
-
|
-
|
-
|
+
|
+
|
54
|
5.16
|
C27H32O15
|
595.1663
|
595.1668
|
641.1731[M+HCOO]-, 287.0577[M-H-Rha-Glc]-,151.0027[M-H-Rha-Glc-C8H8O2]-
|
597.1819
|
597.1827
|
619.1581[M+Na]+, 435.1237[M+H-Rha]+, 289.0676[M+H-Rha-Glc]+,153.0166[M+H-Rha-Glc-C8H8O2]+
|
Eriocitrin
|
0.8
|
-
|
+
|
-
|
-
|
+
|
+
|
55
|
5.18
|
C20H28O10
|
427.1604
|
427.1605
|
855.3271[2M-H]-, 265.1075[M-H-Glc]-
|
|
|
451.1581[M+Na]+,879.3251[2M+Na]+, 289.1024[M+Na-Glc]+
|
Unknown 24
|
0.2
|
-
|
+
|
-
|
-
|
+
|
+
|
56
|
5.25
|
C21H20O12
|
463.0877
|
463.0884
|
301.0385[M-H-Glc]-
|
465.1033
|
465.1036
|
487.2151[M+Na]+, 303.0503[M+H-Glc]+,
|
Isoquercetin
|
1.5
|
+
|
-
|
-
|
-
|
+
|
+
|
57
|
5.27
|
C27H32O15
|
595.1663
|
595.1688
|
1191.3396[2M-H]-, 459.1149[M-H-C8H8O2]-,151.0030[M-H-Rha-Glc-C8H8O2]-
|
597.1819
|
597.1827
|
619.1652[M+Na]+, 435.1237[M+H-Rha]+, 289.0676[M+H-Rha-Glc]+,153.0166[M+H-Rha-Glc-C8H8O2]+
|
Neoeriocitrin
|
4.2
|
-
|
+
|
-
|
-
|
+
|
+
|
58
|
5.32
|
C27H34O15
|
597.1819
|
597.1829
|
|
599.1976
|
599.1974
|
621.1761[M+Na]+
|
Unknown 25
|
1.7
|
+
|
-
|
-
|
-
|
+
|
+
|
59
|
5.37
|
C22H22O11
|
461.1084
|
461.1094
|
507.1164[M+HCOO]-
|
463.1240
|
463.1246
|
485.1065[M+Na]+, 301.0711[M+H-Glc]+
|
Unknown 26
|
2.2
|
-
|
+
|
-
|
-
|
+
|
+
|
60
|
5.39
|
C21H20O10
|
431.0978
|
431.0983
|
477.1039[M+HCOO]-,269.0457[M-H-Glc]-
|
433.1135
|
433.1139
|
455.0952[M+Na]+, 271.0568[M+H-Glc]+, 243.0613[M+H-Glc-CO]+
|
Genistin
|
1.2
|
-
|
-
|
-
|
+
|
+
|
+
|
61
|
5.40
|
C32H42O14
|
649.2496
|
649.2505
|
605.2639[M-H-CO2]-, 443.2107[M-H-CO2-Glc]-
|
|
|
673.2403[M+Na]+, 629.2582[M+Na-CO2]+,467.1535[M+Na-CO2-Glc]+
|
Unknown 27
|
1.4
|
+
|
-
|
-
|
-
|
+
|
+
|
62
|
5.46
|
C22H24O11
|
463.1240
|
463.1248
|
509.1304[M+HCOO]-,927.2535[2M-H]-, 301.0740[M-H-Glc]-
|
465.1397
|
465.1388
|
487.1222[M+Na]+, 951.2556[2M+Na]+
|
Hesperitin-glucoside
|
1.7
|
-
|
+
|
-
|
-
|
+
|
+
|
63
|
5.52
|
C27H32O14
|
579.1714
|
579.1740
|
625.1776[M+HCOO]-,1159.3480[2M-H]-, 459.1146[M-H-C8H8O]-,271.0616[M-H-Rha-Glc]-,151.0028[M-H-Rha-Glc-C8H8O]-
|
581.1870
|
581.1884
|
603.1710[M+Na]+,1183.3512[2M+Na]+, 419.1342[M+H-Rha]+, 273.0764[M+H-Rha-Glc]+, 153.0179[M+H-Rha-Glc-C8H8O]+,147.0414[M+H-Rha-Glc-C6H6O3]+
|
Narirutin*[23]
|
4.3
|
-
|
+
|
-
|
-
|
+
|
+
|
64
|
5.56
|
C27H30O14
|
577.1557
|
577.1567
|
269.0460[M-H-Rha-Glc]-,151.0027[M-H-Rha-Glc-C8H6O]-
|
579.1714
|
579.1724
|
271.0568[M+H-Rha-Glc]+,153.0166[M+H-Rha-Glc-C8H6O]+,
|
Rhoifolin
|
1.7
|
-
|
+
|
-
|
-
|
+
|
+
|
65
|
5.58
|
C44H64O24
|
975.3709
|
975.3696
|
1021.3752[M+HCOO]-,651.2679[M-H-2Glc]-, 327.1615[M-H-2Glc-2Glc]-,283.1700[M-H-2Glc-2Glc-CO2]-
-
|
|
|
999.3718[M+Na]+, 675.2645[M+Na-2Glc]+,351.1546[M+Na-2Glc-2Glc]+
|
Crocin-1*[27]
|
-1.3
|
+
|
-
|
-
|
-
|
+
|
+
|
66
|
5.62
|
C27H32O14
|
579.1714
|
579.1788
|
1159.3497[2M-H], 459.1168[M-H-C8H8O]-,271.0622[M-H-Rha-Glc]-,151.0038[M-H-Rha-Glc-C8H8O]-
|
581.1870
|
581.1890
|
603.1709[M+Na]+, 435.1293[M+H-Rha]+, 273.0752[M+H-Rha-Glc]+,153.0166[M+H-Rha-Glc-C8H8O]+
|
Naringin*[23]
|
3.4
|
-
|
+
|
-
|
-
|
+
|
+
|
67
|
5.73
|
C32H40O17
|
695.2222
|
695.2214
|
741.2259[M+HCOO]-
|
697.2344
|
697.2365
|
719.222[M+Na]+
|
Unknown 28
|
1.2
|
+
|
-
|
+
|
-
|
+
|
+
|
68
|
5.73
|
C28H34O15
|
609.1819
|
609.1841
|
301.0722[M-H-Rha-Glc]-,286.0485[M-H-Rha-Glc-CH3]-
|
611.1976
|
611.1992
|
633.1818[M+Na]+, 303.0872[M+H-Rha-Glc]+,153.0191[M+H-Rha-Glc-C9H10O2]+
|
Hesperidin*[23]
|
3.6
|
-
|
+
|
-
|
-
|
+
|
+
|
69
|
5.81
|
C31H32O16
|
659.1612
|
659.1771
|
497.1339[M-H-Glc]-
|
661.1769
|
661.1788
|
683.1613[M+Na]+
|
3,4-Dicaffeoyl-5-(3-hydroxy-3-methyl glutaroyl) quinic acid
|
3.6
|
+
|
-
|
-
|
-
|
+
|
+
|
70
|
5.91
|
C38H54O19
|
813.3181
|
813.3193
|
859.3226[M+HCOO]-, 651.2784[M-H-Glc]-, 489.2144[M-H-2Glc]-, 327.1611[M-H-3Glc]-, 283.1705[M-H-3Glc-CO2]-
|
|
|
837.3183[M+Na]+, 675.2648[M+Na-Glc]+,513.2100[M+Na-2Glc]+,351.1546[M+Na-3Glc]+
|
Crocin-2
|
1.5
|
+
|
-
|
-
|
-
|
+
|
+
|
71
|
5.92
|
C15H10O5
|
269.0450
|
269.0454
|
151.0027[M-H-C8H6O]-
|
271.0606
|
271.0606
|
293.1542[M+Na]+, 153.0166[M+H-C8H6O]-
|
Apigenin
|
1.5
|
-
|
-
|
-
|
+
|
+
|
+
|
72
|
5.98
|
C22H24O11
|
463.1240
|
463.1254
|
301.0740[M-H-Glc]-
|
465.1430
|
465.1430
|
487.1227[M+Na]+, 303.0869[M+H-Glc]+
|
Hesperidin-glucoside isomer
|
3.0
|
-
|
+
|
-
|
-
|
+
|
+
|
73
|
5.98
|
C27H36O12
|
551.2129
|
551.2136
|
597.2201[M+HCOO]-,1103.4235[2M-H]-
|
|
|
575.2907[M+Na]+
|
Unknown 29
|
3.4
|
+
|
-
|
-
|
-
|
+
|
+
|
74
|
6.02
|
C27H36O12
|
551.2129
|
551.2150
|
597.2205[M+HCOO]-,1103.4350[2M-H]-
|
553.2285
|
553.2296
|
575.2097[M+Na]+,1127.4340[2M+Na]+, 207.0644[M+H-2Glc-CO]+
|
Unknown 30
|
3.8
|
+
|
-
|
-
|
-
|
+
|
+
|
75
|
6.08
|
C27H28O13
|
559.1452
|
559.1465
|
397.1143[M−H-C9H7O3]-, 223.0609[M−H-C9H7O3-Rha-CO]-
|
561.1633
|
561.1633
|
583.1441[M+Na]+,1143.2992[2M+Na]+
|
4-Sinapoyl-5-caffeoylquinic acid
|
2.3
|
+
|
-
|
-
|
-
|
+
|
+
|
76
|
6.08
|
C22H22O11
|
461.1084
|
461.1095
|
923.2242[2M-H]-, 313.0531[M-H-C9H8O2]-
|
|
|
485.1050[M+Na]+, 315.0816[M+H-C9H8O2]+
|
2-O-Cinnamyl-galloyl glucose
|
2.4
|
-
|
-
|
+
|
-
|
+
|
+
|
77
|
6.17
|
C28H34O14
|
593.1870
|
593.1887
|
639.1938[M+HCOO]-,285.0767[M-H-Rha-Glc]-
|
595.2027
|
595.2145
|
617.1866[M+Na]+
|
6'-O-Sinapoylgeniposide
|
2.9
|
+
|
-
|
-
|
-
|
+
|
+
|
78
|
6.23
|
C22H36O13
|
461.1143
|
461.2225
|
507.218[M+HCOO]-
|
|
|
485.1997[M+Na]+, 301.1031[M+H-Glc]+
|
Unknown 31
|
6.3
|
+
|
-
|
-
|
-
|
+
|
+
|
79
|
6.32
|
C22H22O11
|
461.1084
|
461.1092
|
299.0593[M-H-Glc]-
|
|
|
485.1031[M+Na]+, 301.1031[M+H-Glc]+
|
1-O-galloyl-2-O-cinnamoyl-β-D-glucoside
|
1.7
|
-
|
-
|
+
|
-
|
+
|
+
|
80
|
6.35
|
C55H74O28
|
1181.4228
|
1181.4275
|
857[M-H-2Glc]-, 651.2679[M-H-3Glc-CO2]-
|
|
|
881.3163[M+Na-2Glc]-,675.2595[M+Na-3Glc-CO2]-
|
Unknown 32
|
-1.1
|
+
|
-
|
-
|
-
|
+
|
+
|
81
|
6.36
|
C32H42O13
|
633.2547
|
633.2558
|
427.2139[M-H-Glc-CO2]-
|
|
|
657.2484[M+Na]+
|
Unknown 33
|
1.7
|
-
|
+
|
-
|
-
|
+
|
+
|
82
|
6.41
|
C15H10O4
|
253.0501
|
253.0503
|
|
255.0657
|
255.0659
|
277.0447[M+Na]+
|
Daidzein*
|
0.8
|
-
|
-
|
-
|
+
|
+
|
+
|
83
|
6.60
|
C16H12O5
|
|
|
|
285.0763
|
285.0763
|
307.0584[M+Na]+
|
Glycitein
|
0.0
|
-
|
-
|
-
|
+
|
+
|
+
|
84
|
6.77
|
C38H47O10
|
|
|
|
663.3169
|
663.3191
|
685.3001[M+Na]+
|
Unknown 34
|
3.3
|
+
|
-
|
-
|
-
|
+
|
+
|
85
|
6.84
|
C11H6O4
|
201.0188
|
201.0183
|
173.0263[M-H-CO]-, 145.0292[M-H-2CO]-, 117.0343[M-H-3CO]-
|
203.0344
|
203.0324
|
|
Bergaptol
|
-0.5
|
-
|
+
|
-
|
-
|
+
|
+
|
86
|
7.00
|
C28H34O14
|
593.1870
|
593.1867
|
639.1920[M+HCOO]-,1187.3767[2M-H]-, 285.0767[M-H-Rha-Glc]-,151.0219[M-H-Rha-Glc-C9H10O]-
|
595.2027
|
595.1996
|
617.1820[M+Na]+, 471.2157[M+Na-Rha]+,287.0899[M+H-Rha-Glc]+,153.0166[M+H-Rha-Glc-C9H10O]+
|
Poncirin
|
0.5
|
-
|
+
|
-
|
-
|
+
|
+
|
87
|
7.08
|
C21H20O10
|
431.0975
|
431.0975
|
285.0767[M-H-C6H10O4]-
|
|
|
455.0920[M+Na]+, 287.0913[M+H-C6H10O4]+
|
Aloe-emodin-ω-O-β-D-glucopyranoside
|
0.7
|
-
|
-
|
+
|
-
|
+
|
+
|
88
|
7.15
|
C21H20O10
|
431.0987
|
431.0968
|
269.0444[M-H-Glc]-, 225.0544[M-H-Glc-CO2]-
|
|
|
455.0941[M+Na]+, 271.9568[M+H-Glc]-
|
Emodin-1-β-D-Glucoside
|
2.3
|
-
|
-
|
+
|
-
|
+
|
+
|
89
|
7.24
|
C27H36O11
|
535.2179
|
535.2169
|
|
537.2330
|
537.2336
|
559.2155[M+Na]+
|
6'-O-trans-Sinapoyl jasminoside A
|
1.9
|
+
|
-
|
-
|
-
|
+
|
+
|
90
|
7.35
|
C42H45O7
|
661.3346
|
661.3346
|
|
663.3169
|
663.3190
|
355.0999[M+H-Rha-Glc]+
|
Unknown 35
|
-2.9
|
+
|
-
|
-
|
-
|
+
|
+
|
91
|
7.60
|
C20H18O10
|
417.0822
|
417.0811
|
|
|
|
441.0772[M+Na]+
|
Unknown 36
|
2.6
|
-
|
+
|
-
|
-
|
+
|
+
|
92
|
7.65
|
C28H34O14
|
593.1870
|
593.1860
|
431.1326[M-H-Glc]-
|
|
|
|
6'-O-Sinapoyl geniposide
|
1.7
|
+
|
-
|
-
|
-
|
+
|
+
|
93
|
7.91
|
C15H10O5
|
269.0450
|
269.0443
|
|
271.0606
|
271.0597
|
541.0952[2M+H]+
|
Genistein*
|
-2.6
|
-
|
-
|
-
|
+
|
+
|
+
|
94
|
7.97
|
C15H12O5
|
271.0599
|
271.0606
|
151.0024[M-H-C8H8O]-,107.0127[M-H-C8H8O-CO2]-
|
273.0763
|
273.0755
|
153.0166[M-H-C8H8O]+
|
Naringenin
|
2.6
|
-
|
+
|
-
|
-
|
+
|
+
|
95
|
8.32
|
C48H59O22
|
987.3498
|
987.3456
|
825.3241[M-H-Glc]-, 663.2418[M-H-2Glc]-, 501.2146[M-H-3Glc]-
|
|
|
1011.3468[M+Na]+, 849.2996[M+Na-Glc]+,687.2340[M+Na-2Glc]+
|
Unknown 37
|
4.3
|
+
|
-
|
-
|
-
|
+
|
+
|
96
|
8.70
|
C15H16O4
|
|
|
|
261.1127
|
261.1117
|
283.0938[M+Na]+, 243.1011[M+H-H2O]+
|
Meranzin
|
-3.8
|
-
|
+
|
-
|
-
|
+
|
+
|
97
|
8.71
|
C21H24O6
|
371.1495
|
371.1490
|
743.3033[2M-H]-
|
|
|
395.1471[M+Na]+
|
Unknown 38
|
-1.3
|
-
|
+
|
-
|
-
|
+
|
+
|
98
|
8.85
|
C32H44O14
|
651.2653
|
651.2648
|
697.2690[M+HCOO]-,
|
|
|
|
Unknown 39
|
0.8
|
+
|
-
|
-
|
-
|
+
|
+
|
99
|
9.01
|
C32H44O14
|
651.2653
|
651.2650
|
697.2705[M+HCOO]-,327.1615[M-H-Glc]-, 283.1715[M-H-Glc-CO2]-,239.1821[M-H-Glc-2CO2]-
|
|
|
675.2297[M+Na]+, 351.1546[M+Na-2Glc]+
|
Crocin-III
|
-0.5
|
+
|
-
|
-
|
-
|
+
|
+
|
100
|
9.29
|
C21H24O6
|
371.1494
|
371.1495
|
743.3068[2M-H]-
|
|
|
395.1430[M+Na]+
|
Unknown 40
|
0.3
|
-
|
+
|
-
|
-
|
+
|
+
|
101
|
9.50
|
C44H64O24
|
975.3709
|
975.3678
|
1021.3727[M+HCOO]-,651.2679[M-H-2Glc]-, 327.1615[M-H-2Glc-2Glc]-,283.1715[M-H-2Glc-2Glc-CO2]-
|
|
|
999.3626[M+Na]+, 675.2595[M+Na-Glc]+
|
Crocin-I isomer
|
-3.2
|
+
|
-
|
-
|
-
|
+
|
+
|
102
|
10.16
|
C21H22O5
|
|
|
|
355.1545
|
355.1528
|
203.0178[M+H-C10H16O]+,147.0430[M+H-C10H16O-2CO]+
|
Isomerancin
|
-4.8
|
-
|
+
|
-
|
-
|
+
|
+
|
103
|
10.23
|
C20H18O9
|
401.0873
|
401.0868
|
357.0953[M-H-CO2]-, 313.0723[M-H-2CO2]-
|
|
|
|
Unknown 41
|
1.2
|
+
|
+
|
+
|
+
|
-
|
+
|
104
|
11.44
|
C21H23O6
|
|
|
|
|
|
395.1467[M+Na]+, 767.3038[2M+Na]+
|
Unknown 42
|
-1.0
|
-
|
-
|
-
|
-
|
+
|
+
|
105
|
11.79
|
C15H16O4
|
|
|
|
261.1127
|
261.1121
|
283.0938[M+Na]+, 243.0996[M+H-H2O]+
|
Hesperidinol isomers
|
-2.3
|
-
|
+
|
-
|
-
|
+
|
+
|
106
|
12.20
|
C16H10O6
|
297.0399
|
297.0394
|
253.0583[M-H-CO2]-, 225.0548[M-H-CO2-CO]-
|
299.0556
|
299.0589
|
|
Unknown 43
|
1.7
|
-
|
-
|
+
|
-
|
+
|
+
|
107
|
12.34
|
C20H20O7
|
|
|
|
373.1287
|
373.1281
|
395.1101[M+Na]+,767.2318[2M+Na]+, 343.0810[M+H-2CH3]+,271.0599[M+H-4CH3O]+
|
Tangeretin
|
-1.6
|
-
|
+
|
-
|
-
|
+
|
+
|
108
|
12.38
|
C38H54O19
|
813.3181
|
813.3162
|
859.3215[M+HCOO]-, 651.2628[M-H-Glc]-, 489.2126[M-H-2Glc]-, 327.1615[M-H-3Glc]-, 283.1715[M-H-3Glc-CO2]-
|
815.3338
|
815.3289
|
837.3161[M+Na]+, 675.2595[M+Na-Glc]-,513.2100[M+Na-2Glc]-,351.1546[M+Na-3Glc]-
|
Crocin-II isomer
|
-2.3
|
+
|
-
|
-
|
-
|
+
|
+
|
109
|
12.52
|
C55H74O28
|
1181.4228
|
1181.4275
|
857.3233[M-H-2Glc]-, 651.2679[M-H-3Glc-CO2]-
|
|
|
|
Unknown 44
|
-2.4
|
+
|
-
|
-
|
-
|
+
|
+
|
110
|
12.52
|
C21H24O6
|
371.1495
|
371.1490
|
|
|
|
|
Unknown 45
|
-1.3
|
-
|
+
|
-
|
-
|
+
|
+
|
111
|
12.52
|
C19H18O6
|
|
|
|
343.1182
|
343.1177
|
365.0988[M+Na]+,707.2096[2M+Na]+, 313.0688[M+H-2CH3]+,285.0688[M+H-2CH3-CO]+,153.0166[M+H-C9H8O-CO-2CH3]+
|
3', 4', 7, 8-Tetramethoxyflavone
|
-1.5
|
-
|
-
|
+
|
-
|
+
|
+
|
112
|
12.55
|
C26H30O8
|
469.1862
|
469.1862
|
515.1919[M+HCOO]-
|
471.2019
|
471.2014
|
493.1789[M+Na]+,963.3779[2M+Na]+
|
Limonin
|
0.0
|
-
|
+
|
-
|
-
|
+
|
+
|
113
|
12.59
|
C17H14O6
|
313.0712
|
313.0712
|
269.0457[M-H-CO2]-
|
315.0869
|
315.0863
|
|
Unknown 46
|
0.0
|
-
|
+
|
-
|
-
|
+
|
+
|
114
|
12.71
|
C48H60O22
|
987.3498
|
987.3476
|
825.3182[M-H-Glc]-, 663.3836[M-H-2Glc]-, 501.2146[M-H-3Glc]-
|
|
|
1011.3468[M+Na]+, 849.3115[M+Na-Glc]+,687.2340[M+Na-2Glc]+
|
Unknown 47
|
2.2
|
+
|
-
|
-
|
-
|
+
|
+
|
115
|
12.75
|
C28H36O10
|
531.2230
|
531.2228
|
|
533.2387
|
533.2380
|
555.2204[M+Na]+
|
Nomilinic acid
|
-0.4
|
-
|
+
|
-
|
-
|
+
|
+
|
116
|
12.78
|
C48H78O19
|
957.5059
|
957.5042
|
1003.509[M+HCOO]-
|
959.5216
|
959.5223
|
981.4979[M+Na]+
|
Unknown 48
|
-1.8
|
-
|
-
|
-
|
+
|
+
|
+
|
117
|
12.79
|
C15H8O6
|
283.0243
|
283.0239
|
239.0342[M-H-CO2]-, 183.0439[M-H-CO2-2CO]-
|
285.0399
|
285.0393
|
|
Rhein*[28]
|
-1.4
|
-
|
-
|
+
|
-
|
+
|
+
|
118
|
12.79
|
C18H16O7
|
343.0818
|
343.0816
|
|
343.0974
|
343.0967
|
|
Unknown 49
|
-0.6
|
-
|
+
|
-
|
-
|
+
|
+
|
119
|
12.80
|
C32H44O14
|
651.2653
|
651.2646
|
327.1689[M-H-2Glc]-, 283.1749[M-H-2Glc-CO2]-
|
|
|
675.2632[M+Na]+
|
Crocin-III isomer
|
-1.1
|
+
|
-
|
-
|
-
|
+
|
+
|
120
|
12.83
|
C48H78O18
|
941.5110
|
941.5092
|
987.514[M+HCOO]-
|
943.5266
|
943.5270
|
965.5088[M+Na]+
|
Unknown 50
|
1.9
|
-
|
+
|
-
|
-
|
+
|
+
|
121
|
12.83
|
C21H22O8
|
|
|
|
403.1399
|
403.1393
|
425.1209[M+Na]+,827.2540[2M+Na]+, 388.1130[M+H-CH3]+,373.0912[M+H-2CH3]+,358.0676[M+H-3CH3]+
|
Nobiletin
|
1.5
|
-
|
+
|
-
|
-
|
+
|
+
|
122
|
12.85
|
C32H44O14
|
651.2653
|
651.2658
|
327.1598[M-H-2Glc]-, 283.0238[M-H-2Glc-CO2]-
|
|
|
675.2595[M+Na]+
|
Crocin-III isomer
|
0.8
|
+
|
-
|
-
|
-
|
+
|
+
|
123
|
12.91
|
C47H76O17
|
911.5004
|
911.4994
|
957.5037[M+HCOO]-
|
|
|
935.4932[M+Na]+
|
Unknown 51
|
-1.1
|
-
|
-
|
-
|
+
|
+
|
+
|
124
|
13.05
|
C22H24O9
|
|
|
|
433.1499
|
433.1501
|
418.1250[M+H-CH3]+
|
3', 4', 3, 5, 6, 7, 8-Heptamethoxyflavone
|
0.5
|
-
|
+
|
-
|
-
|
+
|
+
|
125
|
13.07
|
C57H62O3
|
793.4621
|
793.4614
|
839.4663[M+HCOO]-
|
795.4777
|
795.4777
|
817.4599[M+Na]+
|
Unknown 52
|
-0.9
|
-
|
+
|
-
|
-
|
+
|
+
|
126
|
13.08
|
C17H26O4
|
293.1753
|
293.1755
|
264.9948[M-H-CO]-, 221.1583[M-H-CO-CO2]-
|
|
|
|
Unknown 53
|
0.7
|
+
|
-
|
+
|
+
|
+
|
+
|
127
|
13.13
|
C21H22O9
|
|
|
|
419.1342
|
419.1342
|
441.1161[M+Na]+,859.2434[2M+Na]+, 404.1098[M+H-CH3]+,389.0582[M+H-2CH3]+
|
3', 4', 5, 5', 6, 7-Hexamethoxyflavone
|
0.0
|
-
|
+
|
-
|
-
|
-
|
+
|
128
|
13.17
|
C13H24O12
|
|
|
|
373.1346
|
373.1352
|
395.1116[M+Na]+, 767.2371[2M+Na]+
|
Unknown 54
|
1.6
|
-
|
-
|
-
|
-
|
-
|
+
|
129
|
13.22
|
C17H26O5
|
309.1702
|
309.1706
|
146.9664[M-H-Glc]-
|
|
|
|
Unknown 55
|
1.3
|
+
|
+
|
+
|
+
|
+
|
+
|
130
|
13.22
|
C30H50O12
|
601.3224
|
601.3227
|
657.0352[M+HCOO]-
|
|
|
625.3192[M+Na]+
|
Unknown 56
|
2.2
|
+
|
-
|
+
|
-
|
+
|
+
|
131
|
13.24
|
C13H20O4
|
239.1283
|
239.1286
|
195.1385[M-H-CO2]-
|
|
|
|
Unknown 57
|
1.3
|
+
|
+
|
+
|
+
|
+
|
+
|
132
|
13.33
|
C20H20O8
|
|
|
|
389.1236
|
389.1232
|
411.1052[M+Na]+,799.2224[2M+Na]+, 374.1299[M+H-CH3]+,359.0751[M+H-2CH3]+
|
5-Hydroxyl-6, 7, 3', 4', 5'-pentamethoxyflavone
|
-1.0
|
+
|
-
|
-
|
-
|
+
|
+
|
133
|
13.33
|
C30H48O5
|
487.3423
|
487.3433
|
469.0117[M-H-H2O]-
|
|
|
|
Erubigenin
|
2.1
|
+
|
-
|
-
|
-
|
+
|
+
|
134
|
13.38
|
C24H30O6
|
|
|
|
415.2121
|
415.2118
|
437.1937[M+Na]+,851.3989[2M+Na]+,
|
Unknown 58
|
-0.7
|
-
|
-
|
-
|
+
|
+
|
+
|
135
|
13.46
|
C15H10O5
|
269.0450
|
269.0453
|
241.0499[M-H-CO]-, 225.0549[M-H-CO-O]-
|
271.0606
|
271.0601
|
|
Emodin*[29]
|
1.1
|
-
|
-
|
+
|
-
|
+
|
+
|
136
|
13.84
|
C13H28O8
|
311.1706
|
311.1686
|
|
|
|
|
Unknown 59
|
6.4
|
-
|
-
|
-
|
-
|
-
|
+
|
137
|
13.90
|
C24H40O8
|
|
|
|
457.2776
|
457.2801
|
|
Unknown 60
|
-5.5
|
-
|
-
|
-
|
+
|
+
|
+
|
138
|
14.08
|
C27H54O13
|
585.3486
|
585.3472
|
233.1061[M-H-Glc-Rha-CO2]-
|
|
|
|
Unknown 61
|
2.4
|
-
|
-
|
-
|
-
|
-
|
+
|
139
|
14.11
|
C57H98O6
|
|
|
|
879.7442
|
879.7438
|
901.7264[M+Na]+, 301.1427[M+Na-Glc-3Rha]+
|
Unknown 62
|
-0.5
|
-
|
-
|
-
|
+
|
+
|
+
|
140
|
14.16
|
C21H28O2
|
311.2011
|
311.2020
|
149.0965[M-H-Glc]-
|
|
|
|
Unknown 63
|
2.9
|
+
|
+
|
+
|
+
|
+
|
+
|
141
|
14.22
|
C15H22O3
|
249.1491
|
249.1494
|
205.1611[M-H-CO2]-
|
|
|
|
Unknown 64
|
1.2
|
+
|
+
|
+
|
+
|
+
|
+
|
142
|
14.29
|
C20H34O8
|
|
|
|
403.2332
|
403.2324
|
425.2149[M+Na]+, 279.0934[M+Na-Rha]+
|
Unknown 65
|
-2.0
|
-
|
-
|
-
|
+
|
+
|
+
|
143
|
14.32
|
C14H30O8
|
325.1862
|
325.1846
|
|
|
|
|
Unknown 66
|
-4.9
|
-
|
-
|
-
|
-
|
-
|
+
|
144
|
14.86
|
C24H34O2
|
353.2481
|
353.2481
|
325.1841[M-H-CO]-, 281.2469[M-H-CO-CO2]-
|
|
|
|
Unknown 67
|
0.0
|
-
|
-
|
-
|
+
|
+
|
+
|
145
|
14.98
|
C57H98O6
|
|
|
|
879.7442
|
879.7438
|
901.7277[M+Na]+
|
Unknown 68
|
-0.6
|
-
|
-
|
-
|
+
|
+
|
+
|
146
|
15.01
|
C15H32O8
|
339.2019
|
339.1994
|
|
|
|
|
Unknown 69
|
-7.4
|
-
|
-
|
-
|
-
|
-
|
+
|
147
|
15.49
|
C21H24O5
|
355.1545
|
355.1574
|
311.2009[M-H-CO2]-
|
|
|
|
Unknown 70
|
8.2
|
-
|
-
|
-
|
-
|
+
|
+
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|