No.
|
Retention Time
|
Adduct / Charge
|
Precursor Mass
|
Found At Mass
|
Mass Error (ppm)
|
Formula
|
Compound name
|
MS/MS fragment ions (m/z)
|
Source
|
Prototypes
|
1
|
0.98
|
[M-H]-
|
117.0193
|
117.0193
|
-0.3
|
C4H6O4
|
Succinic Acid
|
117.0910[M-H]-
|
AA
|
|
2*
|
1.06
|
[M+H]+
|
171.0290
|
171.029
|
1.3
|
C7H6O5
|
Gallic acid
|
153.0196[M+H-H2O]+, 135.0087[M+H-2H2O] +, 109.026[M+H-CO2] +
|
BC, RP, LC
|
P
|
3*
|
1.85
|
[M-H]-
|
167.0350
|
167.0351
|
0.6
|
C8H8O4
|
Vanillic acid
|
167.0360[M-H]-, 123.0445[M-H-CO2]-
|
AS, LC
|
P
|
4
|
1.99
|
[M-H]-
|
153.0193
|
153.0195
|
0.8
|
C7H6O4
|
Protocatechuic acid
|
109.0293[M-H-CO2]-
|
RG
|
|
5
|
2.01
|
[M+HCOO]-
|
373.1140
|
373.1141
|
0.3
|
C15H20O8
|
Paeonoside
|
373.1300[M+HCOO]-, 329.0862[M+HCOO-CO2]-
|
RP
|
P
|
6
|
3.06
|
[M-H]-
|
461.1664
|
461.1663
|
-0.4
|
C20H30O12
|
Forsythoside E
|
461.1664[M-H]-, 315.1104[M-H-Rha]-, 135.0445[M-H-Rha-Glc-H2O]-
|
RG
|
P
|
7
|
3.13
|
[M-H]-
|
137.0244
|
137.0243
|
-0.9
|
C7H6O3
|
p-Hydroxybenzoicacid
|
137.0241[M-H]-, 119.0142[M-H-H2O]-
|
LC
|
P
|
8
|
3.77
|
[M+HCOO]-
|
533.1512
|
533.1517
|
0.9
|
C21H28O13
|
Lycibarbarphenylpropanoid A
|
487.1468[M-H]-, 163.0396[M-H-2Glc]-, 119.0500[M-H-2Glc-CO2]-
|
LB
|
|
9
|
5.34
|
[M+HCOO]-
|
167.0350
|
167.0348
|
-0.8
|
C7H6O2
|
Benzoic acid
|
167.0357[M+HCOO]-, 123.0450[M+HCOO-CO2]-
|
RP
|
|
10
|
5.50
|
[M-H]-
|
163.0401
|
163.0401
|
0.5
|
C9H8O3
|
p-Coumaric acid
|
163.0395[M-H]-, 119.0499[M-H-CO2]-
|
AS
|
P
|
11*
|
5.53
|
[M-H]-
|
367.1035
|
367.1036
|
0.3
|
C17H20O9
|
3-O-Feruloylquinic acid
|
193.0503[M-H-Quinic acid]-, 191.0566[M-H-Quinic acid-H2]-, 173.0488[M-H-Quinic acid-H2-H2O]-, 149.0612[M-H-Quinic acid-CO2]-, 134.0373[M-H-Quinic acid-CO2-CH3]-
|
AA
|
|
12
|
5.72
|
[M-H]-
|
345.1555
|
345.1554
|
-0.3
|
C16H26O8
|
Rehmapicroside
|
345.1166[M-H]-, 183.1012[M-H-Glc]-
|
RG
|
P
|
13
|
7.85
|
[M+HCOO]-
|
533.0937
|
533.0942
|
1
|
C24H22O14
|
Luteolin-7-O-(6-O-malonyl-β-D-glucoside)
|
533.1282[M+HCOO]-, 487.1433[M-H]-, 443.2878[M-H-CO2]-
|
CM
|
|
14*
|
8.90
|
[M-H]-
|
223.0976
|
223.0976
|
-0.1
|
C12H16O4
|
Senkyunolide H
|
223.0244[M-H]-, 207.9998[M-CH3]-, 179.1067[M-H-CO2]-
|
LC
|
P
|
15
|
9.13
|
[M-H]-
|
119.0502
|
119.0501
|
-1
|
C8H8O
|
1-Phenyl-ethanone
|
119.0504[M-H]-, 101.9300[M-H-H2O]-
|
AS
|
|
16
|
10.72
|
[M-H]-
|
387.1661
|
387.1662
|
0.4
|
C18H28O9
|
Tuberonic acid glucoside
|
387.1659[M-H]-, 207.1028[M-H-Glc-H2O]-, 163.1133[M-H-Glc-H2O-CO2]-, 119.0341[M-H-Glc-H2O-2CO2]-
|
CM
|
|
17
|
11.74
|
[M-H]-
|
225.1132
|
225.1133
|
0.2
|
C12H18O4
|
Chuanxiongnolide R2
|
225.1117[M-H]-, 207.0666[M-H-H2O]-
|
LC
|
P
|
18
|
13.20
|
[M-H]-
|
479.1559
|
479.1555
|
-0.7
|
C23H28O11
|
Paeoniflorin
|
327.1070 [M-H-C7H6O2]-, 121.0295[M-H-C16H22O9]-
|
RP
|
P
|
19
|
13.21
|
[M+H]+
|
301.1070
|
301.1074
|
1.2
|
C17H16O5
|
(3R)-5,7-Dihydroxy-6-methyl-3-(4'-hydroxybenzyl)-chroman-4-one
|
283.1127[M+H-H2O]+, 151.0746[M+H-C9H11O2]+
|
PO
|
P
|
20
|
13.21
|
[M+H]+
|
463.16
|
463.1604
|
1.2
|
C23H26O10
|
Lactiflorin
|
342.0189[M+K-Glc]+
|
RP
|
P
|
21
|
13.23
|
[M-H]-
|
569.1876
|
569.1873
|
-0.5
|
C26H34O14
|
Torachrysone-8-O-β-D-gentiobioside
|
569.1258[M-H]-, 479.1419[M-H-C3H6O3]-, 449.1419[M-H-C4H8O4]-
|
CO
|
|
22
|
13.26
|
[M-H]-
|
193.0506
|
193.0507
|
0.5
|
C10H10O4
|
Ferulic acid
|
178.0272[M-H-CH3]-, 134.0370[M-H-CH3-CO2]-
|
LB, AS, LC
|
P
|
23
|
13.82
|
[M+H]+
|
595.166
|
595.1654
|
-0.6
|
C27H30O15
|
Emodin-8-O-β-gentiobioside
|
577.1539[M+H-H2O]+, 541.1365[M+H-2H2O]+
|
CO
|
|
24
|
17.01
|
[M+H]+
|
625.176
|
625.1758
|
-0.8
|
C28H32O16
|
Narcissoside
|
625.1789[M+H]+, 607.1656[M+H-H2O]+, 589.1546[M+H-2H2O]+, 571.1449[M+H-3H2O]+
|
LB, BC
|
P
|
25*
|
17.03
|
[M+HCOO]-
|
623.1618
|
623.1612
|
-0.9
|
C27H30O14
|
Kaempferitrin
|
623.1593[M+HCOO]-, 533.1302[M+HCOO-C3H6O3]-, 503.1192[M+HCOO-C4H8O4]-, 413.0875[M+HCOO -Arb-H2O]-, 383.0766[M+HCOO-2C4H8O4]-
|
RP
|
P
|
26
|
19.04
|
[M-H]-
|
393.1191
|
393.1189
|
-0.5
|
C19H22O9
|
6-Hydroxymusizin-8-O-β-D-glucoside
|
393.1171[M-H]-, 273.0750[M-H-C4H8O4]-, 231.0660[M-H-Glc]-
|
CO
|
|
27
|
19.64
|
[M-H]-
|
563.1406
|
563.1404
|
-0.5
|
C26H28O14
|
Vicenin Ⅲ
|
473.1076[M-H-C3H6O3]-, 443.0987[M-H-C4H8O4]-, 383.0774[M-H-Glc-H2O]-, 365.0665[M-H-Glc-2H2O]-, 353.0663[M-H-C4H8O4-C3H6O3]-
|
CR
|
P
|
28
|
20.02
|
[M+H]+
|
209.117
|
209.1174
|
1
|
C12H16O3
|
Senkyunolide G
|
153.0543[M+H-C4H8]+, 135.1182[M+H-C4H8-H2O]+
|
LC
|
P
|
29
|
20.96
|
[M-H]-
|
417.1191
|
417.1189
|
-0.6
|
C21H22O9
|
Liquiritin
|
417.1231[M-H], 255.0658[M-H-Glc]-, 135.0.87[M-H-Glc-C8H8O]-, 119.0497[M-H-Glc-C7H4O3]-
|
BC
|
P
|
30
|
21.80
|
[M+K]+
|
503.059
|
503.0567
|
-3.9
|
C21H20O12
|
Isoquercitrin
|
503.1526[M+H]+, 341.1019[M+H-Glc]+
|
BC, LB
|
P
|
31
|
22.26
|
[M+HCOO]-
|
333.0616
|
333.0587
|
-8.7
|
C15H12O6
|
Eriodictyol
|
333.1388[M+HCOO]-, 289.1531[M+HCOO-CO2]-
|
CR
|
P
|
32
|
22.33
|
[M-H]-
|
449.1089
|
449.1085
|
-0.9
|
C21H22O11
|
Isookanin-7-O-β-diglucopyranoside
|
287.0550[M-H-Glc]-, 151.0032[M-H-C8H8O2]-, 135.0449[M-H-C7H7O4]-
|
CM
|
P
|
33
|
24.67
|
[M-H]-
|
328.119
|
328.1189
|
-0.6
|
C18H19NO5
|
N-trans-feruloyloctopamine
|
310.1071[M-H-H2O]-
|
PO
|
|
34*
|
24.87
|
[M+H]+
|
303.05
|
303.0501
|
0.7
|
C15H10O7
|
Quercetin
|
303.0512[M+H]+, 257.0466[M+H-H2O-CO]+, 229.0491[M+H-H2O-2CO]+, 201.0544[M+H-H2O-3CO]+, 153.0188[M+H-C8H6O3]+, 137.0244[M+H-H2O-C8H6O3]+
|
LB
|
P
|
35*
|
24.89
|
[M-H]-
|
609.1461
|
609.145
|
-1.8
|
C27H30O16
|
Rutin
|
609.1426[M-H]-, 301.0340[M-H-Arb-Glc]-
|
BC
|
P
|
36
|
24.90
|
[M+H]+
|
611.161
|
611.1601
|
-1
|
C27H30O16
|
Kaempferol 3,7-O-di-β-D-glucopyranside
|
611.1826[M+H]+, 303.0513[M+H-Glc-Arb]+
|
RP
|
P
|
37
|
25.21
|
[M-H]-
|
461.0725
|
461.0721
|
-1
|
C21H18O12
|
Luteolin-7-O-glucuronide
|
461.0720[M-H]-, 285.0389[M-H-C9H8O6]-
|
CM
|
P
|
38
|
26.49
|
[M-H]-
|
447.0933
|
447.0928
|
-1.1
|
C21H20O11
|
Luteoloside
|
447.0921[M-H]-, 285.0396[M-H-Glc]-
|
CM
|
|
39
|
26.52
|
[M+H]+
|
287.055
|
287.0552
|
0.8
|
C15H10O6
|
Alaternin
|
287.0553[M+H]+, 241.0492[M+H-H2O-CO]+, 151.0191[M+H-C8H6O2-H2]
|
CO
|
|
40
|
26.79
|
[M-H]-
|
785.251
|
785.2502
|
-1
|
C35H46O20
|
Echinacoside
|
785.2497[M-H]-, 623.21289[M-H-Glc]-
|
RG
|
|
41
|
27.85
|
[M-H]-
|
893.2932
|
893.2925
|
-0.8
|
C38H54O24
|
Torachrysone tetraglucoside
|
893.2927[M-H]-, 245.0819[M-H-4Glc]-
|
CO
|
|
42
|
28.53
|
[M-H]-
|
187.0976
|
187.0974
|
-0.9
|
C9H16O4
|
Anchoicacid
|
187.0973[M-H]-, 169.0873[M-H-H2O]-, 143.1072[M-H-CO2]-, 125.0971[M-H-CO2-H2O]-
|
AS
|
|
43*
|
28.71
|
[M+Na]+
|
247.094
|
247.0938
|
-0.9
|
C12H16O4
|
Senkyunolide I
|
247.0944[M+H]+
|
AS
|
P
|
44
|
29.52
|
[M-H]-
|
627.1931
|
627.1924
|
-1
|
C28H36O16
|
Cassialactone gentiobioside
|
627.1943[M-H]-, 303.0867[M-H-2Glc]-, 259.0975[M-H-2Glc-CO2]-
|
CO
|
|
45
|
30.42
|
[M-H]-
|
251.0561
|
251.0559
|
-0.8
|
C12H12O6
|
3-(4-Hydroxy-3-methoxy-phenyl)-acrylic acid carbox-ymethyl ester
|
251.0554[M-H]-, 233.0444[M-H-H2O]-, 207.0666[M-H-CO2]-
|
PO
|
|
46
|
30.67
|
[M-H]-
|
799.2666
|
799.2659
|
-0.9
|
C36H48O20
|
Jionoside A1
|
799.2662[M-H]-, 623.2191[M-H-C10H10O3]-, 605.2081[M-H-C10H10O3-H2O]-
|
RG
|
P
|
47
|
30.75
|
[M-H]-
|
271.0612
|
271.0611
|
-0.2
|
C15H12O5
|
Naringenin chalcone
|
271.0608[M-H]-, 256.0374[M-H-CH3]-, 228.0417[M-H-CH3-CO2]-
|
CR
|
P
|
48
|
32.33
|
[M-H]-
|
515.1195
|
515.1189
|
-1.2
|
C25H24O12
|
Isochlorogenic acid B
|
515.1168[M-H]-, 353.0859[M-H-C9H6O3]-, 335.0768[M-H-C9H6O3-H2O]-, 191.0548[M-H-2C9H6O3]-, 173.0447[M-H-2C9H6O3-H2O]-
|
CM, BC
|
P
|
49*
|
32.54
|
[M+Cl]-
|
615.1486
|
615.1482
|
-0.7
|
C27H32O14
|
Naringin
|
579.1714[M-H]-, 271.0606[M-H-Arb-Glc]-, 151.0037[M-H-Arb-Glc-C8H8O]-
|
CR
|
P
|
50
|
33.19
|
[M+HCOO]-
|
477.1038
|
477.1011
|
-5.9
|
C21H20O10
|
Isovitexin
|
477.1739[M-H]-, 431.0987[M-H-CO-H2O]-, 269.0457[M-H-CO-H2O-Glc]-
|
CR
|
P
|
51
|
33.33
|
[M+H]+
|
433.113
|
433.1124
|
-1.1
|
C21H20O10
|
Vitexin
|
271.0598[M+H-Glc]+
|
CR
|
P
|
52
|
33.35
|
[M-H]-
|
431.0984
|
431.0979
|
-1.1
|
C21H20O10
|
Puerarin
|
431.0954[M-H]-, 269.0441[M-H-Glc]-
|
BC
|
P
|
53
|
33.52
|
[M+H]+
|
221.081
|
221.081
|
0.6
|
C12H12O4
|
Senkyunolide E
|
206.1642[M+H-CH3]+, 165.0197[M+H-2CO]+
|
LC
|
P
|
54
|
34.13
|
[M+H]+
|
139.039
|
139.0383
|
-5
|
C7H6O3
|
3,4-Dihydroxybenzaldehyde
|
121.0391[M+H-H2O]+
|
AA
|
P
|
55
|
35.89
|
[M-H]-
|
623.1981
|
623.1975
|
-1
|
C29H36O15
|
Acteoside
|
623.1955[M-H]-, 461.1654[M-H-C9H6O3]-
|
RG
|
P
|
56
|
36.04
|
[M-H]-
|
255.0663
|
255.0661
|
-0.8
|
C15H12O4
|
(+)-Pinocembrin
|
135.0086[M-H-C7H4O3]-, 119.0502[M-H-C8H8O]-
|
CR
|
|
57*
|
37.23
|
[M-H]-
|
301.0718
|
301.0715
|
-0.7
|
C16H14O6
|
Hesperetin
|
301.0711[M-H]-, 286.0475[M-H-CH3]-, 257.0822[M-H-CO2]-, 151.0038[M-H-C9H10O2]-
|
CR
|
P
|
58
|
37.63
|
[M+H]+
|
303.086
|
303.0863
|
-0.2
|
C16H14O6
|
5,7,2',4'-Tetrahydroxyl homoisoflavanone
|
303.0866[M+H]+, 177.0552[M+H-C9H8O5-H2O]+
|
PO
|
|
59
|
37.63
|
[M+H]+
|
611.197
|
611.196
|
-1.7
|
C28H34O15
|
Hesperidin
|
465.1386[M+H-Xyl]+, 303.0867[M+H-Xyl-Glc]+
|
CR
|
P
|
60
|
37.79
|
[M-H]-
|
475.0882
|
475.0885
|
0.6
|
C22H20O12
|
Diosmetin 7-glucuronide
|
475.0883[M-H]-, 299.0560[M-H-C6H8O6]-, 284.0235[M-H-C6H8O6-CH3]-
|
CM
|
|
61
|
37.99
|
[M+H]+
|
463.123
|
463.1231
|
-0.8
|
C22H22O11
|
Homoplantaginin
|
301.0713[M+H-Glc]+, 286.0487[M+H-Glc-CH3]+
|
CR
|
|
62
|
38.00
|
[M+H]+
|
301.071
|
301.0709
|
0.9
|
C16H12O6
|
Hydroxygenkwanin
|
286.0498[M+H-CH3]+
|
CR
|
|
63
|
38.07
|
[M-H]-
|
299.0561
|
299.0563
|
0.5
|
C16H12O6
|
Diosmetin
|
299.0335[M-H]-, 284.0335[M-H-CH3]-, 256.0381[M-H-CH3-CO]-, 227.0363[M-H-CH3-2CO]-
|
CR
|
|
64
|
38.41
|
[M+H]+
|
609.181
|
609.1809
|
-0.8
|
C28H32O15
|
Physcion diglucoside
|
609.1849[M+H]+, 463.1258[M+H-Arb]+, 301.0716[M+H-Arb-Glc]+
|
CO
|
|
65*
|
38.42
|
[M+H]+
|
517.134
|
517.1335
|
-1
|
C25H24O12
|
Isochlorogenic acid A
|
163.0395[M+H-C16H16O8-H2O]+, 145.0293[M+H-C16H16O8-2H2O]+
|
CM
|
|
66
|
38.99
|
[M+H]+
|
255.065
|
255.0654
|
0.9
|
C15H10O4
|
Chrysophanol
|
209.0651[M+H-H2O-CO]+
|
CO
|
|
67
|
39.02
|
[M+H]+
|
435.129
|
435.1285
|
-0.3
|
C21H22O10
|
Prunin
|
435.1298[M+H]+, 273.0765[M+H-Glc]+
|
CR
|
P
|
68
|
39.73
|
[M+H]+
|
557.186
|
557.1859
|
-1
|
C25H32O14
|
Cassitoroside
|
557.1876[M+H]+, 263.0931[M+H-Glc-Arb]+
|
CO
|
|
69*
|
39.80
|
[M-H]-
|
509.1664
|
509.1618
|
-9.2
|
C24H30O12
|
Mudanpioside D
|
509.1921[M-H]-, 463.2204[M-H-H2O-CO]-
|
RP
|
|
70
|
39.90
|
[M+H]+
|
314.139
|
314.1384
|
-0.9
|
C18H19NO4
|
N-trans-Feruloyltyramine
|
177.0565[M+H-C8H8O-NH3]+
|
LB
|
|
71*
|
39.91
|
[M+HCOO]-
|
965.278
|
965.2787
|
0.7
|
C39H52O25
|
Cassiaside B2
|
919.2719[M-H]-, 271.0615[M-H-4Glc]-
|
CO
|
|
72
|
39.97
|
[M-H]-
|
312.1241
|
312.1242
|
0.1
|
C18H19NO4
|
N-trans-feruloyltyramine
|
312.1253[M-H]-, 297.0999[M-H-CH3]-, 190.0507[M-H-C8H10O]-, 178.0510[M-H-CH3-C8H8O]-, 148.0532[M-H-CH3-C8H8O-CH2O]-
|
PO
|
|
73
|
41.48
|
[M+HCOO]-
|
623.1618
|
623.1617
|
0
|
C27H30O14
|
Chrysophanol-1-O-β-gentiobioside
|
253.0503[M-H-2Glc]-
|
CO
|
|
74
|
41.74
|
[M+HCOO]-
|
803.2251
|
803.2253
|
0.2
|
C33H42O20
|
Rubrofusarin triglucoside
|
803.4430[M+HCOO]-, 757.4372[M-H]-, 595.3829[M-H-Glc]-
|
CO
|
|
75
|
41.93
|
[M+H]+
|
597.181
|
597.1809
|
-0.8
|
C27H32O15
|
Emodin-1-O-β-gentiobioside
|
417.1165[M+H-Glc-H2O]+
|
CO
|
|
76
|
41.96
|
[M-H]-
|
595.1668
|
595.1663
|
-0.9
|
C27H32O15
|
Naringenin-6,8-di-C-glucoside
|
271.0596[M-H-2Glc]-, 256.0372[M-H-2Glc-CH3]-
|
CM
|
P
|
77
|
42.72
|
[M-H]-
|
637.2138
|
637.2132
|
-0.9
|
C30H38O15
|
Jionoside D
|
637.2134[M-H]-, 461.1664[M-H-Arb-CH2O]-
|
RG
|
|
78
|
43.02
|
[M+H]+
|
771.416
|
771.417
|
1.1
|
C39H62O15
|
Ophiopogonin R
|
771.2822[M+H]+, 753.4137[M+H-H2O]+, 591.3478[M+H-H2O-Glc]+
|
OJ
|
|
79
|
43.89
|
[M+H]+
|
1211.569
|
1211.5688
|
-0.3
|
C56H90O28
|
Typaspidoside H
|
1211.5652[M+H]+, 593.3691[M+H-3Glc-Xyl]+, 575.3576[M+H-3Glc-Xyl-H2O]+, 557.3466[M+H-3Glc-Xyl-2H2O]+
|
PO
|
|
80
|
43.90
|
[M+H]+
|
917.474
|
917.4744
|
0.4
|
C45H72O19
|
Polygoside A
|
917.4740[M+H]+, 899.4642[M+H-H2O]+, 881.4608[M+H-2H2O]+, 737.4113[M+H-H2O-Glc]+, 719.4014[M+H-2H2O-Glc]+, 701.3944[M+H-2H2O-Glc-H2O]+, 593.3722 [M+H-Glc-Glc]+, 429.3003[M+H-3Glc-H2]+, 411.2900[M+H-3Glc-H2-H2O], 393.2793[M+H-3Glc-H2-2H2O]
|
PO
|
|
81
|
43.93
|
[M-H]-
|
1079.528
|
1079.5263
|
-1.6
|
C51H84O24
|
(25S)-26-O-(β-D-glucopyranosyl)-furost-5-en3β,22α,26-triol 3-O-β-D-glucopyranosyl-(1→2)-β-D-glucopyranosyl-(1→4)-β-D-gluco-pyranoside
|
1079.5283[M-H]-, 1061.5114[M-H-H2O]-, 737.4175[M-H-2Glc]-, 575.3614[M-H-3Glc]-, 557.3412[M-H-3Glc-H2O]-, 395.2946[M-H-4Glc-H2O]-, 413.3060[M-H-4Glc-H2O]-
|
PO
|
|
82
|
44.05
|
[M+H]+
|
567.171
|
567.1716
|
1.3
|
C26H30O14
|
Cassiaside B
|
417.1195[M+H-Xyl-H2O]+, 273.0756[M+H-Xyl-Glc]+
|
CO
|
P
|
83
|
44.54
|
[M+HCOO]-
|
331.0823
|
331.0804
|
-5.9
|
C16H14O5
|
Isosakuranetin
|
316.0577[M-H-CH3]-, 298.0483[M-H-CH3-CO]-
|
CR
|
P
|
84
|
44.54
|
[M+H]+
|
595.202
|
595.2015
|
-1
|
C28H34O14
|
Poncirin
|
449.1397[M+H-Rha]+, 287.0904[M+H-Rha-Glc]+
|
CR
|
P
|
85
|
44.55
|
[M+H]+
|
287.091
|
287.0919
|
1.7
|
C16H14O5
|
5,7,4'-Trihydroxyl homoisoflavanone
|
287.0923[M+H]+, 153.0190[M+H-C8H8O]+
|
PO
|
|
86
|
44.86
|
[M+H]+
|
475.123
|
475.123
|
-1
|
C23H22O11
|
Apigenin 7-O-acetylglucoside
|
475.1240[M+H]+, 271.0595[M+H-C8H12O6]+
|
CM
|
|
87
|
44.92
|
[M+H]+
|
447.129
|
447.1273
|
-2.8
|
C22H22O10
|
Acacetin-7-O-galactoside
|
285.0753[M+H-Glc]+, 270.0526[M+H-Glc-CH3]+, 242.0575 [M+H-Glc-CH3-CO]+, 153.0185 [M+H-Glc-C9H8O]+
|
CM
|
|
88
|
44.97
|
[M-H]-
|
1195.5753
|
1195.5749
|
-0.3
|
C56H92O27
|
Ophiopogonin F
|
1195.5726[M-H]-, 739.4273[M-H-2Glc-Xyl]-, 577.3731[M-H-2Glc-Xyl-Glc]-, 559.3653[M-H-2Glc-Xyl-Glc-H2O]-, 415.3208[M-H-2Glc-Xyl-2Glc]-, 397.3106[M-H-2Glc-Xyl-2Glc-H2O]-
|
OJ
|
|
89
|
45.25
|
[M+Cl]-
|
219.0066
|
219.0066
|
0
|
C8H8O5
|
3-Methoxygallic acid
|
201.1643[M+Cl-H2O]-, 175.1512[M+Cl-H2O-CO2]-
|
RP
|
|
90
|
45.27
|
[M+H]+
|
447.222
|
447.2211
|
-3
|
C21H34O10
|
(Z)-(1S,5R)-β-pinen-10-yl-β-vicianoside
|
447.2211[M+H]+, 285.0754[M+H-C6H10O5]+
|
RP
|
|
91
|
45.54
|
[M+H]+
|
507.15
|
507.149
|
-1.4
|
C24H26O12
|
2-Gluco- chrysoobtusin
|
345.0960[M+H-Glc]+, 330.0747[M+H-Glc-CH3]+, 312.0632[M+H-Glc-CH3-H2O]+
|
CO
|
P
|
92
|
45.55
|
[M+HCOO]-
|
551.1406
|
551.1402
|
-0.8
|
C24H26O12
|
Obtusin glucoside
|
551.2850[M+HCOO]-, 389.1246[M+HCOO-Glc]-, 374.1044[M+HCOO-Glc-CH3]-
|
CO
|
P
|
93
|
46.35
|
[M+H]+
|
189.091
|
189.0909
|
-0.8
|
C12H12O2
|
(Z)-Butylidenephthalide
|
189.0913[M+H]+, 171.0814[M+H-H2O]+, 133.0287[M+H-2CO]+
|
AS
|
P
|
94*
|
46.60
|
[M+H]+
|
191.107
|
191.1066
|
-0.5
|
C12H14O2
|
Z-Ligustilide
|
191.1060[M+H]+, 149.0606[M+H-C3H6], 135.0442[M+H-2CO]+
|
AS
|
P
|
95
|
46.61
|
[M-H]-
|
207.1027
|
207.1026
|
-0.5
|
C12H16O3
|
Senkyunolide K
|
207.1735[M-H]-, 189.0926[M-H-H2O]-
|
LC
|
|
96
|
48.08
|
[M-H]-
|
373.1293
|
373.129
|
-0.8
|
C20H22O7
|
5,6,7,3’,4’-Pentamethoxyflavanone
|
373.1265[M-H]-, 358.1054[M-H-CH3]-, 343.0803[M-H-2CH3]-
|
CR
|
P
|
97
|
48.15
|
[M+HCOO]-
|
373.0929
|
373.0928
|
-0.2
|
C18H16O6
|
3-Hydroxy-5,7,8-trimethoxyflavone
|
373.0922[M+HCOO]-, 358.0689[M-H-CH3]-, 343.0458[M-H-2CH3]-, 328.0233[]M-H-3CH3]-
|
CR
|
|
98
|
48.57
|
[M+H]+
|
315.086
|
315.0867
|
1.2
|
C17H14O6
|
5,7,3’,4’-Tetramethoxyflavone
|
315.0872[M+H]+, 300.0638[M+H-CH3]+, 271.0604[M+H-CO2]+
|
CR
|
|
99*
|
48.64
|
[M-H]-
|
203.0714
|
203.0712
|
-0.9
|
C12H12O3
|
Senkyunolide C
|
203.0708[M-H]-, 173.0243[M-H-CH2O]-, 160.0164[M-H-H2O-CO]-
|
AS
|
|
100
|
49.07
|
[M-H]-
|
373.0929
|
373.0926
|
-0.9
|
C19H18O8
|
Casticin
|
373.0934[M-H], 358.0689[M-H-CH3], 343.0453[M-H-2CH3]-, 328.0220[M-H-3CH3]-, 315.0512[M-H-2CO]-, 300.0274[M-H-2CO-CH3]-
|
CM
|
|
101
|
49.09
|
[M+H]+
|
331.118
|
331.1176
|
0.0
|
C18H18O6
|
(3R)-5,7-Dihydroxyl-6-methyl-8-methoxyl-3-(4'-hydroxylbenzyl)-chroman-4-one
|
331.1179[M+H]+, 225.0761[M+H-C7H6O]+, 210.0539[M+H-C7H6O-CH3]+, 107.0494[M+H-C11H12O5]+
|
PO
|
|
102
|
49.10
|
[M+Na]+
|
427.136
|
427.1369
|
1.2
|
C21H24O8
|
5,6,7,8,3',4'-Hexamethoxyflavanone
|
427.1381[M+Na]+, 412.1150[M+Na-CH3]+, 397.0894[M+Na-2CH3], 381.0973[M+Na-CO-H2O], 263.0543[M+Na-C10H12O2], 248.0283[M+Na-C10H12O2-CH3], 233.0046[M+Na-C10H12O2-2CH3]
|
CR
|
|
103
|
49.25
|
[M+H]+
|
359.113
|
359.1129
|
1.1
|
C19H18O7
|
5-Hydroxy-3,6,7,8-tetramethoxyflavone
|
359.1128[M+H]+, 344.0891[M+H-CH3]+, 326.0790[M+H-CH3-H2O]+, 329.0661[M+H-2CH3]+, 315.0871[M+H-CO2]+
|
CR
|
P
|
104
|
49.31
|
[M+H]+
|
403.139
|
403.1372
|
-3.8
|
C21H22O8
|
5,6,7,3’,4’,5’-Hexamethoxyflavone
|
403.1355[M+H]+, 388.1138[M+H-CH3]+, 373.0892[M+H-2CH3]+, 355.0811[M+H-2CH3-H2O]+
|
CR
|
P
|
105
|
49.46
|
[M+H]+
|
343.118
|
343.1171
|
-1.6
|
C19H18O6
|
5,7,8,4’-Tetramethoxyflavone
|
343.1187[M+H]+, 328.0945[M+H-CH3]+, 325.0719[M+H-H2O]+, 313.0719[M+H-2CH3]+, 299.0910[M+H-CO2]+
|
CR
|
P
|
106*
|
49.67
|
[M-H]-
|
313.1081
|
313.1081
|
-0.1
|
C18H18O5
|
Ophiopogonanoe B
|
207.0654[M-H-C7H6O]-, 192.0422[M-H-C7H6O-CH3]-, 179.0654[M-H-C7H6O-CO]-
|
OJ
|
P
|
107
|
50.29
|
[M-H]-
|
283.0612
|
283.0611
|
-0.3
|
C16H12O5
|
Acacetin
|
283.0565[M-H]-, 268.0362[M-H-CH3],- 240.0415[M-H-H2O-CO]-
|
CM
|
|
108
|
50.30
|
[M-H]-
|
359.1136
|
359.1136
|
0
|
C19H20O7
|
3-Hydroxy-5,6,7,4’-tetramethoxyflavanone
|
359.1133[M-H]-, 344.0903[M-H-CH3]-, 329.0672[M-H-2CH3]-
|
CR
|
P
|
109
|
50.33
|
[M+H]+
|
419.134
|
419.1337
|
0.1
|
C21H22O9
|
3- Hydroxy-5,6,7,8,3’,4’-hexamethoxyflavone
|
419.1339[M+H]+, 404.1096[M+H-CH3]+, 389.0872[M+H-2CH3]+, 361.0912[M+H-2CH3-CO]+, 343.0803[M+H-2CH3-CO-H2O]+
|
CR
|
P
|
110
|
50.40
|
[M+HCOO]-
|
329.0667
|
329.066
|
-2.1
|
C16H12O5
|
Emodin-3-methyl ether
|
314.0248[M+HCOO-CH3]-, 299.0196[M+HCOO-2CH3]-, 271.0243[M+HCOO-2CH3-CO]-, 243.029.3[M+HCOO-2CH3-2CO]-
|
CO
|
P
|
111
|
50.53
|
[M+H]+
|
373.128
|
373.1273
|
-2.4
|
C20H20O7
|
Isosinensetin
|
373.1265[M+H]+, 358.1045[M+H-CH3]+, 343.0800[M+H-2CH3]+, 325.0715[M+H-2CH3-H2O]+
|
CR
|
P
|
112
|
51.09
|
[M+HCOO]-
|
915.4595
|
915.4588
|
-0.8
|
C45H72O19
|
Schidigerasaponin A1
|
869.4501[M-H]-, 737.4100[M-H-Xyl]-
|
PO
|
P
|
113
|
51.24
|
[M-H]-
|
925.5166
|
925.5155
|
-1.2
|
C48H78O17
|
Saikosaponin C
|
925.5119[M-H]-, 907.5071[]M-H-H2O]-
|
BC
|
P
|
114
|
53.82
|
[M-H]-
|
327.1238
|
327.1238
|
0
|
C19H20O5
|
Lophiopogonanone B
|
327.1230[M-H]-, 205.0507[M-H-C9H11O]-
|
OJ
|
P
|
115*
|
54.02
|
[M-H]-
|
853.4591
|
853.4596
|
0.6
|
C44H70O16
|
Ophiopogonin D
|
853.4574[M-H]-, 721.4158[M-H-Xyl]-, 575.3584[M-H-Xyl-Glc]-
|
OJ
|
P
|
116
|
57.15
|
[M+H]+
|
205.086
|
205.0859
|
-0.1
|
C12H12O3
|
Senkyunolide B
|
205.1614[M+H]+, 149.0249[M+H-2CO]+
|
AS
|
P
|
117
|
61.37
|
[M-H]-
|
255.233
|
255.2319
|
-4.1
|
C16H32O2
|
Palmitic acid
|
255.2308[M-H]-, 237.2230[M-H-H2O]-
|
LC
|
|