Standard chemicals

Name Formula M.W. Mode Adduct m/z detected R.T. Peak
Gallic acid
C7H6O5 170.0215 pos [M+H]+
171.0265
8.35
Gallic acid
C7H6O5 170.0215 neg [M-H]-
169.0128
8.32
Caffeic acid
C9H8O4 180.0423 pos [M+H]+
181.0476
12.62
Caffeic acid
C9H8O4 180.0423 neg [M-H]-
179.0341
12.59
3-(3,4-dihydroxyphenyl)propanoic acid (DPA)
C9H10O4 182.0579 pos [M+H]+
183.0629
12.04
3-(3,4-dihydroxyphenyl)propanoic acid (DPA)
C9H10O4 182.0579 pos [M-H2O+H]+
165.0523
12.04
3-(3,4-dihydroxyphenyl)propanoic acid (DPA)
C9H10O4 182.0579 neg [M-H]-
181.0496
12.02
Caffeine
C8H10N4O2 194.0804 pos [M+H]+
195.0856
11.91
Caffeine
C8H10N4O2 194.0804 neg
not detected
Cinchonine
C19H22N2O 294.1732 pos [M+H]+
295.1795
11.95
Cinchonine
C19H22N2O 294.1732 neg
not detected
Thiamine
C12H17ClN4OS 300.0812 pos
not detected
Thiamine
C12H17ClN4OS 300.0812 neg
not detected
L-Glutathione (reduced)
C10H17N3O6S 307.0838 pos [M+H]+
308.0877
3.42
L-Glutathione (reduced)
C10H17N3O6S 307.0838 pos [M+H]+
308.0880
3.74
L-Glutathione (reduced)
C10H17N3O6S 307.0838 neg [M-H]-
306.0734
3.25
L-Glutathione (reduced)
C10H17N3O6S 307.0838 neg [M-H]-
306.0736
3.80
Hydroquinidine
C20H26N2O2 326.1994 pos [M+H]+
327.2049
13.09
Hydroquinidine
C20H26N2O2 326.1994 neg
not detected
Strychnine
C21H22N2O2 334.1681 pos [M+H]+
335.1737
12.54
Strychnine
C21H22N2O2 334.1681 neg
not detected
Norlaudanosine
C20H25NO4 343.1784 pos [M+H]+
344.1843
14.38
Norlaudanosine
C20H25NO4 343.1784 neg
not detected
Amygdalin
C20H27NO11 457.1584 pos
not detected
Amygdalin
C20H27NO11 457.1584 neg [M-H]-
456.1478
11.63
Gramine
C11H14N2 174.1157 pos [M+H]+
175.1210
11.47
Gramine
C11H14N2 174.1157 neg
not detected
Theophylline
C7H8N4O2 180.0647 pos [M+H]+
181.0713
10.64
Theophylline
C7H8N4O2 180.0647 neg [M-H]-
179.0557
10.63
Sedanolide
C12H18O2 194.1307 pos [M+H]+
195.1382
24.69
Sedanolide
C12H18O2 194.1307 neg
not detected
Genistein
C15H10O5 270.0528 pos [M+H]+
271.0595
18.80
Genistein
C15H10O5 270.0528 neg [M-H]-
269.0434
18.79
Cinchonidine
C19H22N2O 294.1732 pos [M+H]+
295.1795
12.09
Cinchonidine
C19H22N2O 294.1732 neg
not detected
Quercetin
C15H10O7 302.0427 pos [M+H]+
303.0489
17.30
Quercetin
C15H10O7 302.0427 neg [M-H]-
301.0325
17.30
(-)-Quinine
C20H24N2O2 324.1838 pos [M+H]+
325.1901
12.67
(-)-Quinine
C20H24N2O2 324.1838 neg
not detected
Sinomenine
C19H23NO4 329.1627 pos [M+H]+
330.1687
11.49
Sinomenine
C19H23NO4 329.1627 neg
not detected
Papaverine
C20H21NO4 339.1471 pos [M+H]+
340.1538
15.17
Papaverine
C20H21NO4 339.1471 neg
not detected
Brucine
C23H26N2O4 394.1893 pos [M+H]+
395.1957
12.49
Brucine
C23H26N2O4 394.1893 neg
not detected
Loperamide
C29H33ClN2O2 476.2231 pos [M+H]+
477.2311
20.16
Loperamide
C29H33ClN2O2 476.2231 neg
not detected
L-alpha-Alanine
C3H7NO2 89.0477 pos
not detected
L-alpha-Alanine
C3H7NO2 89.0477 neg
not detected
L(+)-Arginine
C6H14N4O2 174.1117 pos
not detected
L(+)-Arginine
C6H14N4O2 174.1117 neg
not detected
L-Asparagine
C4H8N2O3 132.0535 pos
not detected
L-Asparagine
C4H8N2O3 132.0535 neg
not detected
L-Aspartic acid
C4H7NO4 133.0375 pos
not detected
L-Aspartic acid
C4H7NO4 133.0375 neg
not detected
L-Cysteine
C3H7NO2S 121.0197 pos
not detected
L-Cysteine
C3H7NO2S 121.0197 neg
not detected
L-Glutamine
C5H10N2O3 146.0691 pos
not detected
L-Glutamine
C5H10N2O3 146.0691 neg
not detected
L-Glutamic acid
C5H9NO4 147.0532 pos
not detected
L-Glutamic acid
C5H9NO4 147.0532 neg
not detected
Glycine
C2H5NO2 75.0320 pos
not detected
Glycine
C2H5NO2 75.0320 neg
not detected
L-Histidine
C6H9N3O2 155.0695 pos
not detected
L-Histidine
C6H9N3O2 155.0695 neg
not detected
L-(+)-Isoleucine
C6H13NO2 131.0946 pos [M+H]+
132.1011
5.28
L-(+)-Isoleucine
C6H13NO2 131.0946 neg [M-H]-
130.0859
5.27
L-Leucine
C6H13NO2 131.0946 pos [M+H]+
132.1011
5.80
L-Leucine
C6H13NO2 131.0946 neg [M-H]-
130.0859
5.77
L-Lysine
C6H14N2O2 146.1055 pos
not detected
L-Lysine
C6H14N2O2 146.1055 neg
not detected
L-Methionine
C5H11NO2S 149.0510 pos
not detected
L-Methionine
C5H11NO2S 149.0510 neg
not detected
L-(-)-Phenylalanine
C9H11NO2 165.0790 pos [M+H]+
166.0856
9.01
L-(-)-Phenylalanine
C9H11NO2 165.0790 neg [M-H]-
164.0703
9.00
L-(-)-Proline
C5H9NO2 115.0633 pos
not detected
L-(-)-Proline
C5H9NO2 115.0633 neg
not detected
L-Serine
C3H7NO3 105.0426 pos
not detected
L-Serine
C3H7NO3 105.0426 neg
not detected
L-Threonine
C4H9NO3 119.0582 pos
not detected
L-Threonine
C4H9NO3 119.0582 neg
not detected
L-Tryptophan
C11H12N2O2 204.0899 pos [M+H]+
205.0967
10.64
L-Tryptophan
C11H12N2O2 204.0899 neg [M-H]-
203.0810
10.63
L-Tyrosine
C9H11NO3 181.0739 pos [M+H]+
182.0803
5.56
L-Tyrosine
C9H11NO3 181.0739 neg [M-H]-
180.0645
5.54
L-Valine
C5H11NO2 117.0790 pos [M+H]+
118.0859
3.15
L-Valine
C5H11NO2 117.0790 neg [M-H]-
116.0707
3.15
L-(+)-Isoleucine
C6H13NO2 131.0946 pos [M+H]+
132.1008
5.34
L-(+)-Isoleucine
C6H13NO2 131.0946 neg [M-H]-
130.0859
5.26
Curcumin
C21H20O6 368.1260 pos [M+H]+
369.1300
23.10
Curcumin
C21H20O6 368.1260 neg [M-H]-
367.1142
23.09
Berberine
C20H18NO4+ 336.1230 pos M+
336.1217
16.91
Berberine
C20H18NO4+ 336.1230 neg
not detected
(+/-)-Anabasine
C10H14N2 162.1157 pos [M+H]+
163.1227
5.48
(+/-)-Anabasine
C10H14N2 162.1157 neg
not detected
Nicotinic acid
C6H5NO2 123.0320 pos [M+H]+
124.0388
3.74
Nicotinic acid
C6H5NO2 123.0320 neg [M-H]-
122.0234
3.71
Nicotinamide
C6H6N2O 122.0480 pos [M+H]+
123.0550
4.12
Nicotinamide
C6H6N2O 122.0480 neg
not detected
Isonicotinamide
C6H6N2O 122.0480 pos [M+H]+
123.0550
3.64
Isonicotinamide
C6H6N2O 122.0480 neg
not detected
Momilactone A
C20H26O3 314.1882 pos [M+H]+
315.1929
25.32
Momilactone A
C20H26O3 314.1882 neg
not detected
Momilactone B
C20H26O4 330.1831 pos [M+H]+
331.1876
23.71
Momilactone B
C20H26O4 330.1831 neg
not detected
Adenine
C5H5N5 135.0545 pos [M+H]+
136.0595
3.70
Adenine
C5H5N5 135.0545 neg [M-H]-
134.0445
3.65
Cytosine
C4H5N3O 111.0433 pos
not detected
Cytosine
C4H5N3O 111.0433 neg
not detected
Guanine
C5H5N5O 151.0494 pos [M+H]+
152.0538
3.66
Guanine
C5H5N5O 151.0494 neg [M-H]-
150.0388
3.70
Thymine
C5H6N2O2 126.0429 pos [M+H]+
127.0489
7.13
Thymine
C5H6N2O2 126.0429 neg [M-H]-
125.0333
7.19
Uracil
C4H4N2O2 112.0273 pos [M+H]+
113.0325
3.68
Uracil
C4H4N2O2 112.0273 neg [M-H]-
111.0176
3.69
Adenosine
C10H13N5O4 267.0968 pos [M+H]+
268.1064
7.44
Adenosine
C10H13N5O4 267.0968 neg [M-H]-
266.0847
7.27
Cytidine
C9H13N3O5 243.0855 pos [M+H]+
244.0888
3.39
Cytidine
C9H13N3O5 243.0855 neg [M-H]-
242.0739
3.34
Guanosine
C10H13N5O5 283.0917 pos [M+H]+
284.0958
7.78
Guanosine
C10H13N5O5 283.0917 neg [M-H]-
282.0804
7.80
Thymidine
C10H14N2O5 242.0903 pos [M+H]+
243.0943
8.83
Thymidine
C10H14N2O5 242.0903 neg [M-H]-
241.0802
8.85
Uridine
C9H12N2O6 244.0695 pos [M+H]+
245.0728
5.05
Uridine
C9H12N2O6 244.0695 neg [M-H]-
243.0592
4.98
2'-Deoxyadenosine
C10H13N5O3 251.1018 pos [M+H]+
252.1072
7.87
2'-Deoxyadenosine
C10H13N5O3 251.1018 neg [M-H]-
250.0896
7.87
Cordycepin (3'-Deoxyadenosine)
C10H13N5O3 251.1018 pos [M+H]+
252.1064
8.02
Cordycepin (3'-Deoxyadenosine)
C10H13N5O3 251.1018 neg [M-H]-
250.0906
8.03
dATP (Deoxyadenosine triphosphate)
C10H16N5O12P3 491.0008 pos
not detected
dATP (Deoxyadenosine triphosphate)
C10H16N5O12P3 491.0008 neg
not detected
dCTP (Deoxycytidine triphosphate)
C9H16N3O13P3 466.9896 pos
not detected
dCTP (Deoxycytidine triphosphate)
C9H16N3O13P3 466.9896 neg
not detected
dGTP (Deoxyguanosine triphosphate)
C10H16N5O13P3 506.9957 pos
not detected
dGTP (Deoxyguanosine triphosphate)
C10H16N5O13P3 506.9957 neg
not detected
dTTP (Deoxythymidine triphosphate)
C10H17N2O14P3 481.9893 pos
not detected
dTTP (Deoxythymidine triphosphate)
C10H17N2O14P3 481.9893 neg
not detected
ATP (Adenosine triphosphate)
C10H16N5O13P3 506.9957 pos
not detected
ATP (Adenosine triphosphate)
C10H16N5O13P3 506.9957 neg
not detected
CTP (Cytidine triphosphate)
C9H16N3O14P3 482.9845 pos
not detected
CTP (Cytidine triphosphate)
C9H16N3O14P3 482.9845 neg
not detected
GTP (Guanosine triphosphate)
C10H16N5O14P3 522.9907 pos
not detected
GTP (Guanosine triphosphate)
C10H16N5O14P3 522.9907 neg
not detected
UTP (Uridine triphosphate)
C9H15N2O15P3 483.9685 pos
not detected
UTP (Uridine triphosphate)
C9H15N2O15P3 483.9685 neg
not detected