Standard chemicals

Name Formula M.W. Mode Adduct m/z detected R.T. Peak
Gallic acid
C7H6O5 170.0215 pos pos [M+H]+
171.0265
8.35
Gallic acid
C7H6O5 170.0215 neg neg [M-H]-
169.0128
8.32
Caffeic acid
C9H8O4 180.0423 pos pos [M+H]+
181.0476
12.62
Caffeic acid
C9H8O4 180.0423 neg neg [M-H]-
179.0341
12.59
3-(3,4-dihydroxyphenyl)propanoic acid (DPA)
C9H10O4 182.0579 pos pos [M+H]+
183.0629
12.04
3-(3,4-dihydroxyphenyl)propanoic acid (DPA)
C9H10O4 182.0579 pos pos [M-H2O+H]+
165.0523
12.04
3-(3,4-dihydroxyphenyl)propanoic acid (DPA)
C9H10O4 182.0579 neg neg [M-H]-
181.0496
12.02
Caffeine
C8H10N4O2 194.0804 pos pos [M+H]+
195.0856
11.91
Caffeine
C8H10N4O2 194.0804 neg neg
not detected
Cinchonine
C19H22N2O 294.1732 pos pos [M+H]+
295.1795
11.95
Cinchonine
C19H22N2O 294.1732 neg neg
not detected
Thiamine
C12H17ClN4OS 300.0812 pos pos
not detected
Thiamine
C12H17ClN4OS 300.0812 neg neg
not detected
L-Glutathione (reduced)
C10H17N3O6S 307.0838 pos pos [M+H]+
308.0877
3.42
L-Glutathione (reduced)
C10H17N3O6S 307.0838 pos pos [M+H]+
308.0880
3.74
L-Glutathione (reduced)
C10H17N3O6S 307.0838 neg neg [M-H]-
306.0734
3.25
L-Glutathione (reduced)
C10H17N3O6S 307.0838 neg neg [M-H]-
306.0736
3.80
Hydroquinidine
C20H26N2O2 326.1994 pos pos [M+H]+
327.2049
13.09
Hydroquinidine
C20H26N2O2 326.1994 neg neg
not detected
Strychnine
C21H22N2O2 334.1681 pos pos [M+H]+
335.1737
12.54
Strychnine
C21H22N2O2 334.1681 neg neg
not detected
Norlaudanosine
C20H25NO4 343.1784 pos pos [M+H]+
344.1843
14.38
Norlaudanosine
C20H25NO4 343.1784 neg neg
not detected
Amygdalin
C20H27NO11 457.1584 pos pos
not detected
Amygdalin
C20H27NO11 457.1584 neg neg [M-H]-
456.1478
11.63
Gramine
C11H14N2 174.1157 pos pos [M+H]+
175.1210
11.47
Gramine
C11H14N2 174.1157 neg neg
not detected
Theophylline
C7H8N4O2 180.0647 pos pos [M+H]+
181.0713
10.64
Theophylline
C7H8N4O2 180.0647 neg neg [M-H]-
179.0557
10.63
Sedanolide
C12H18O2 194.1307 pos pos [M+H]+
195.1382
24.69
Sedanolide
C12H18O2 194.1307 neg neg
not detected
Genistein
C15H10O5 270.0528 pos pos [M+H]+
271.0595
18.80
Genistein
C15H10O5 270.0528 neg neg [M-H]-
269.0434
18.79
Cinchonidine
C19H22N2O 294.1732 pos pos [M+H]+
295.1795
12.09
Cinchonidine
C19H22N2O 294.1732 neg neg
not detected
Quercetin
C15H10O7 302.0427 pos pos [M+H]+
303.0489
17.30
Quercetin
C15H10O7 302.0427 neg neg [M-H]-
301.0325
17.30
(-)-Quinine
C20H24N2O2 324.1838 pos pos [M+H]+
325.1901
12.67
(-)-Quinine
C20H24N2O2 324.1838 neg neg
not detected
Sinomenine
C19H23NO4 329.1627 pos pos [M+H]+
330.1687
11.49
Sinomenine
C19H23NO4 329.1627 neg neg
not detected
Papaverine
C20H21NO4 339.1471 pos pos [M+H]+
340.1538
15.17
Papaverine
C20H21NO4 339.1471 neg neg
not detected
Brucine
C23H26N2O4 394.1893 pos pos [M+H]+
395.1957
12.49
Brucine
C23H26N2O4 394.1893 neg neg
not detected
Loperamide
C29H33ClN2O2 476.2231 pos pos [M+H]+
477.2311
20.16
Loperamide
C29H33ClN2O2 476.2231 neg neg
not detected
L-alpha-Alanine
C3H7NO2 89.0477 pos pos
not detected
L-alpha-Alanine
C3H7NO2 89.0477 neg neg
not detected
L(+)-Arginine
C6H14N4O2 174.1117 pos pos
not detected
L(+)-Arginine
C6H14N4O2 174.1117 neg neg
not detected
L-Asparagine
C4H8N2O3 132.0535 pos pos
not detected
L-Asparagine
C4H8N2O3 132.0535 neg neg
not detected
L-Aspartic acid
C4H7NO4 133.0375 pos pos
not detected
L-Aspartic acid
C4H7NO4 133.0375 neg neg
not detected
L-Cysteine
C3H7NO2S 121.0197 pos pos
not detected
L-Cysteine
C3H7NO2S 121.0197 neg neg
not detected
L-Glutamine
C5H10N2O3 146.0691 pos pos
not detected
L-Glutamine
C5H10N2O3 146.0691 neg neg
not detected
L-Glutamic acid
C5H9NO4 147.0532 pos pos
not detected
L-Glutamic acid
C5H9NO4 147.0532 neg neg
not detected
Glycine
C2H5NO2 75.0320 pos pos
not detected
Glycine
C2H5NO2 75.0320 neg neg
not detected
L-Histidine
C6H9N3O2 155.0695 pos pos
not detected
L-Histidine
C6H9N3O2 155.0695 neg neg
not detected
L-(+)-Isoleucine
C6H13NO2 131.0946 pos pos [M+H]+
132.1011
5.28
L-(+)-Isoleucine
C6H13NO2 131.0946 neg neg [M-H]-
130.0859
5.27
L-Leucine
C6H13NO2 131.0946 pos pos [M+H]+
132.1011
5.80
L-Leucine
C6H13NO2 131.0946 neg neg [M-H]-
130.0859
5.77
L-Lysine
C6H14N2O2 146.1055 pos pos
not detected
L-Lysine
C6H14N2O2 146.1055 neg neg
not detected
L-Methionine
C5H11NO2S 149.0510 pos pos
not detected
L-Methionine
C5H11NO2S 149.0510 neg neg
not detected
L-(-)-Phenylalanine
C9H11NO2 165.0790 pos pos [M+H]+
166.0856
9.01
L-(-)-Phenylalanine
C9H11NO2 165.0790 neg neg [M-H]-
164.0703
9.00
L-(-)-Proline
C5H9NO2 115.0633 pos pos
not detected
L-(-)-Proline
C5H9NO2 115.0633 neg neg
not detected
L-Serine
C3H7NO3 105.0426 pos pos
not detected
L-Serine
C3H7NO3 105.0426 neg neg
not detected
L-Threonine
C4H9NO3 119.0582 pos pos
not detected
L-Threonine
C4H9NO3 119.0582 neg neg
not detected
L-Tryptophan
C11H12N2O2 204.0899 pos pos [M+H]+
205.0967
10.64
L-Tryptophan
C11H12N2O2 204.0899 neg neg [M-H]-
203.0810
10.63
L-Tyrosine
C9H11NO3 181.0739 pos pos [M+H]+
182.0803
5.56
L-Tyrosine
C9H11NO3 181.0739 neg neg [M-H]-
180.0645
5.54
L-Valine
C5H11NO2 117.0790 pos pos [M+H]+
118.0859
3.15
L-Valine
C5H11NO2 117.0790 neg neg [M-H]-
116.0707
3.15
L-(+)-Isoleucine
C6H13NO2 131.0946 pos pos [M+H]+
132.1008
5.34
L-(+)-Isoleucine
C6H13NO2 131.0946 neg neg [M-H]-
130.0859
5.26
Curcumin
C21H20O6 368.1260 pos pos [M+H]+
369.1300
23.10
Curcumin
C21H20O6 368.1260 neg neg [M-H]-
367.1142
23.09
Berberine
C20H18NO4+ 336.1230 pos pos M+
336.1217
16.91
Berberine
C20H18NO4+ 336.1230 neg neg
not detected
(+/-)-Anabasine
C10H14N2 162.1157 pos pos [M+H]+
163.1227
5.48
(+/-)-Anabasine
C10H14N2 162.1157 neg neg
not detected
Nicotinic acid
C6H5NO2 123.0320 pos pos [M+H]+
124.0388
3.74
Nicotinic acid
C6H5NO2 123.0320 neg neg [M-H]-
122.0234
3.71
Nicotinamide
C6H6N2O 122.0480 pos pos [M+H]+
123.0550
4.12
Nicotinamide
C6H6N2O 122.0480 neg neg
not detected
Isonicotinamide
C6H6N2O 122.0480 pos pos [M+H]+
123.0550
3.64
Isonicotinamide
C6H6N2O 122.0480 neg neg
not detected
Momilactone A
C20H26O3 314.1882 pos pos [M+H]+
315.1929
25.32
Momilactone A
C20H26O3 314.1882 neg neg
not detected
Momilactone B
C20H26O4 330.1831 pos pos [M+H]+
331.1876
23.71
Momilactone B
C20H26O4 330.1831 neg neg
not detected
Adenine
C5H5N5 135.0545 pos pos [M+H]+
136.0595
3.70
Adenine
C5H5N5 135.0545 neg neg [M-H]-
134.0445
3.65
Cytosine
C4H5N3O 111.0433 pos pos
not detected
Cytosine
C4H5N3O 111.0433 neg neg
not detected
Guanine
C5H5N5O 151.0494 pos pos [M+H]+
152.0538
3.66
Guanine
C5H5N5O 151.0494 neg neg [M-H]-
150.0388
3.70
Thymine
C5H6N2O2 126.0429 pos pos [M+H]+
127.0489
7.13
Thymine
C5H6N2O2 126.0429 neg neg [M-H]-
125.0333
7.19
Uracil
C4H4N2O2 112.0273 pos pos [M+H]+
113.0325
3.68
Uracil
C4H4N2O2 112.0273 neg neg [M-H]-
111.0176
3.69
Adenosine
C10H13N5O4 267.0968 pos pos [M+H]+
268.1064
7.44
Adenosine
C10H13N5O4 267.0968 neg neg [M-H]-
266.0847
7.27
Cytidine
C9H13N3O5 243.0855 pos pos [M+H]+
244.0888
3.39
Cytidine
C9H13N3O5 243.0855 neg neg [M-H]-
242.0739
3.34
Guanosine
C10H13N5O5 283.0917 pos pos [M+H]+
284.0958
7.78
Guanosine
C10H13N5O5 283.0917 neg neg [M-H]-
282.0804
7.80
Thymidine
C10H14N2O5 242.0903 pos pos [M+H]+
243.0943
8.83
Thymidine
C10H14N2O5 242.0903 neg neg [M-H]-
241.0802
8.85
Uridine
C9H12N2O6 244.0695 pos pos [M+H]+
245.0728
5.05
Uridine
C9H12N2O6 244.0695 neg neg [M-H]-
243.0592
4.98
2'-Deoxyadenosine
C10H13N5O3 251.1018 pos pos [M+H]+
252.1072
7.87
2'-Deoxyadenosine
C10H13N5O3 251.1018 neg neg [M-H]-
250.0896
7.87
Cordycepin (3'-Deoxyadenosine)
C10H13N5O3 251.1018 pos pos [M+H]+
252.1064
8.02
Cordycepin (3'-Deoxyadenosine)
C10H13N5O3 251.1018 neg neg [M-H]-
250.0906
8.03
dATP (Deoxyadenosine triphosphate)
C10H16N5O12P3 491.0008 pos pos
not detected
dATP (Deoxyadenosine triphosphate)
C10H16N5O12P3 491.0008 neg neg
not detected
dCTP (Deoxycytidine triphosphate)
C9H16N3O13P3 466.9896 pos pos
not detected
dCTP (Deoxycytidine triphosphate)
C9H16N3O13P3 466.9896 neg neg
not detected
dGTP (Deoxyguanosine triphosphate)
C10H16N5O13P3 506.9957 pos pos
not detected
dGTP (Deoxyguanosine triphosphate)
C10H16N5O13P3 506.9957 neg neg
not detected
dTTP (Deoxythymidine triphosphate)
C10H17N2O14P3 481.9893 pos pos
not detected
dTTP (Deoxythymidine triphosphate)
C10H17N2O14P3 481.9893 neg neg
not detected
ATP (Adenosine triphosphate)
C10H16N5O13P3 506.9957 pos pos
not detected
ATP (Adenosine triphosphate)
C10H16N5O13P3 506.9957 neg neg
not detected
CTP (Cytidine triphosphate)
C9H16N3O14P3 482.9845 pos pos
not detected
CTP (Cytidine triphosphate)
C9H16N3O14P3 482.9845 neg neg
not detected
GTP (Guanosine triphosphate)
C10H16N5O14P3 522.9907 pos pos
not detected
GTP (Guanosine triphosphate)
C10H16N5O14P3 522.9907 neg neg
not detected
UTP (Uridine triphosphate)
C9H15N2O15P3 483.9685 pos pos
not detected
UTP (Uridine triphosphate)
C9H15N2O15P3 483.9685 neg neg
not detected
(+)-Limonene
C10H16 136.1252 pos pos
not detected
(+)-Limonene
C10H16 136.1252 neg neg
not detected
(-)-Limonene
C10H16 136.1252 pos pos
not detected
(-)-Limonene
C10H16 136.1252 neg neg
not detected
(-)-Menthol
C10H20O 156.1514 pos pos
not detected
(-)-Menthol
C10H20O 156.1514 neg neg
not detected
Vincristine
C46H56N4O10 824.3996 pos pos [M+H]+
825.4043
14.90
Vincristine
C46H56N4O10 824.3996 neg neg [M-H]-
823.3787
14.91
Vincristine
C46H56N4O10 824.3996 neg neg [M+HCOOH-H]-
869.3829
14.91
Capsaicin
C18H27NO3 305.1991 pos pos [M+H]+
306.2040
23.01
Capsaicin
C18H27NO3 305.1991 neg neg [M-H]-
304.1884
23.02
Capsaicin
C18H27NO3 305.1991 neg neg [M+HCOOH-H]-
350.1929
23.02
beta-Citronellol
C10H20O 156.1514 pos pos [M+H]+ (putative)
157.1563
23.59
beta-Citronellol
C10H20O 156.1514 neg neg
not detected
Geraniol
C10H18O 154.1358 pos pos [M-H2O+H]+ (putative)
137.1296
22.42
Geraniol
C10H18O 154.1358 neg neg
not detected
Linalool
C10H18O 154.1358 pos pos [M-H2O+H]+ (putative)
137.1304
22.83
Linalool
C10H18O 154.1358 neg neg
not detected
Citral
C10H16O 152.1201 pos pos [M+H]+ (putative)
153.1263
22.08
Citral
C10H16O 152.1201 pos pos [M+H]+ (putative)
153.1251
23.67
Citral
C10H16O 152.1201 neg neg
not detected
Nerol
C10H18O 154.1358 pos pos [M-H2O+H]+ (putative)
137.1310
22.38
Nerol
C10H18O 154.1358 neg neg
not detected
alpha-Terpineol
C10H18O 154.1358 pos pos [M-H2O+H]+ (putative)
137.1300
21.77
alpha-Terpineol
C10H18O 154.1358 neg neg
not detected
Tomatidine
C27H45NO2 415.3450 pos pos [M+H]+
416.3510
18.56
Tomatidine
C27H45NO2 415.3450 neg neg
not detected
beta-Sitosterol
C29H50O 414.3862 pos pos
not detected
beta-Sitosterol
C29H50O 414.3862 neg neg
not detected
Campesterol
C28H48O 400.3705 pos pos
not detected
Campesterol
C28H48O 400.3705 neg neg
not detected
Bergapten
C12H8O4 216.0423 pos pos [M+H]+
217.0478
20.80
Bergapten
C12H8O4 216.0423 neg neg
not detected
4-Hydroxycoumarin
C9H6O3 162.0317 pos pos [M+H]+
163.0374
16.06
4-Hydroxycoumarin
C9H6O3 162.0317 neg neg [M-H]-
161.0233
16.05
Chlorogenic acid
C16H18O9 354.0951 pos pos [M+H]+
355.0977
11.53
Chlorogenic acid
C16H18O9 354.0951 neg neg [M-H]-
353.0853
11.52
Kaempferol
C15H10O6 286.0477 pos pos [M+H]+
287.0526
18.86
Kaempferol
C15H10O6 286.0477 neg neg [M-H]-
285.0387
18.85
Luteolin
C15H10O6 286.0477 pos pos [M+H]+
287.0517
17.16
Luteolin
C15H10O6 286.0477 neg neg [M-H]-
285.0378
17.15
Apigenin
C15H10O5 270.0528 pos pos [M+H]+
271.0573
18.64
Apigenin
C15H10O5 270.0528 neg neg [M-H]-
269.0436
18.64
Folic acid
C19H19N7O6 441.1397 pos pos [M+H]+
442.1503
10.92
Folic acid
C19H19N7O6 441.1397 neg neg [M-H]-
440.1279
10.92
Rosmarinic acid
C18H16O8 360.0845 pos pos [M+H]+
361.0882
14.98
Rosmarinic acid
C18H16O8 360.0845 neg neg [M-H]-
359.0721
14.98
Naringin
C27H32O14 580.1792 pos pos [M+H]+
581.1785
14.11
Naringin
C27H32O14 580.1792 neg neg [M-H]-
579.1651
14.12
Allyl isothiocyanate
C4H5NS 99.0143 pos pos
not detected
Allyl isothiocyanate
C4H5NS 99.0143 neg neg
not detected
Methyl isothiocyanate
C2H3NS 72.9986 pos pos
not detected
Methyl isothiocyanate
C2H3NS 72.9986 neg neg
not detected
Sulforaphane
C6H11NOS2 177.0282 pos pos [M+H]+
178.0338
14.67
Sulforaphane
C6H11NOS2 177.0282 pos pos [M+H]+ (artificial)
178.0325
12.91
Sulforaphane
C6H11NOS2 177.0282 pos pos [M+CH3OH+H]+ (artificial)
210.0584
12.91
Sulforaphane
C6H11NOS2 177.0282 neg neg [M-H]-
176.0180
14.52
Sulforaphane
C6H11NOS2 177.0282 neg neg [M+CH3OH-H]- (artificial)
208.0455
12.91
Phenyl isothiocyanate
C7H5NS 135.0143 pos pos [M+H]+ (artificial)
136.0195
20.82
Phenyl isothiocyanate
C7H5NS 135.0143 pos pos [M+CH3OH+H]+ (artificial)
168.0450
20.83
Phenyl isothiocyanate
C7H5NS 135.0143 neg neg
not detected
Benzyl isothiocyanate
C8H7NS 149.0299 pos pos [M+CH3OH+H]+ (artificial)
182.0605
21.50
Benzyl isothiocyanate
C8H7NS 149.0299 neg neg
not detected
7,8-dihydroxycoumarin (Daphnetin)
C9H6O4 178.0266 pos pos [M+H]+
179.0336
13.00
7,8-dihydroxycoumarin (Daphnetin)
C9H6O4 178.0266 neg neg [M-H]-
177.0181
13.01
4,7-dihydroxycoumarin
C9H6O4 178.0266 pos pos [M+H]+
179.0332
13.59
4,7-dihydroxycoumarin
C9H6O4 178.0266 neg neg [M-H]-
177.0186
13.60
6,7-dihydroxycoumarin (Esculetin)
C9H6O4 178.0266 pos pos [M+H]+
179.0334
12.54
6,7-dihydroxycoumarin (Esculetin)
C9H6O4 178.0266 neg neg [M-H]-
177.0180
12.55
2-Oxoglutarate (2-Ketoglutaric acid)
C5H6O5 146.0215 pos pos [M+H]+
147.0271
3.24
2-Oxoglutarate (2-Ketoglutaric acid)
C5H6O5 146.0215 neg neg [M-H]-
145.0117
3.14
cis-Aconitic acid
C6H6O6 174.0164 pos pos [M+H]+
175.0217
4.40
cis-Aconitic acid
C6H6O6 174.0164 pos pos [M+H]+
175.0215
6.36
cis-Aconitic acid
C6H6O6 174.0164 neg neg [M-H]-
173.0067
4.34
cis-Aconitic acid
C6H6O6 174.0164 neg neg [M-H]-
173.0067
6.38
p-Coumaric acid
C9H8O3 164.0473 pos pos [M+H]+
165.0531
14.17
p-Coumaric acid
C9H8O3 164.0473 neg neg [M-H]-
163.0384
14.17
Flavin mononucleotide (FMN)
C17H21N4O9P 456.1046 pos pos [M+H]+
457.1087
10.81
Flavin mononucleotide (FMN)
C17H21N4O9P 456.1046 pos pos [M+H]+
457.1099
11.17
Flavin mononucleotide (FMN)
C17H21N4O9P 456.1046 neg neg [M-H]-
455.0929
10.80
Flavin mononucleotide (FMN)
C17H21N4O9P 456.1046 neg neg [M-H]-
455.0935
11.17
Quercetin 3-O-beta-D-glucuronide
C21H18O13 478.0747 pos pos [M+H]+
479.0769
13.59
Quercetin 3-O-beta-D-glucuronide
C21H18O13 478.0747 neg neg [M-H]-
477.0655
13.58
5-Methyl furfural
C6H6O2 110.0368 pos pos [M+H]+
111.0431
14.15
5-Methyl furfural
C6H6O2 110.0368 pos pos [M+H]+ (putative isomer)
111.0427
13.52
5-Methyl furfural
C6H6O2 110.0368 pos pos [M+H]+ (putative isomer)
111.0428
15.79
5-Methyl furfural
C6H6O2 110.0368 neg neg
not detected
Morin
C15H10O7 302.0427 pos pos [M+H]+
303.0480
16.33
Morin
C15H10O7 302.0427 neg neg [M-H]-
301.0343
16.30
Glyceollin IV
C21H22O5 354.1467 pos pos [M+H]+
355.1503
23.28
Glyceollin IV
C21H22O5 354.1467 neg neg [M-H]-
353.1385
23.28
(+/-)-8-Prenylnaringenin
C20H20O5 340.1311 pos pos [M+H]+
341.1374
22.39
(+/-)-8-Prenylnaringenin
C20H20O5 340.1311 neg neg [M-H]-
339.1237
22.38
Yohimbine
C21H26N2O3 354.1943 pos pos [M+H]+
355.2010
13.90
Yohimbine
C21H26N2O3 354.1943 neg neg [M-H]-
353.1845
13.89
Orysastrobin
C18H25N5O5 391.1856 pos pos [M+H]+
392.1930
23.42
Orysastrobin
C18H25N5O5 391.1856 pos pos [M+H]+
392.1905
22.91
Orysastrobin
C18H25N5O5 391.1856 neg neg
not detected
Trigonelline
C7H7NO2 137.0477 pos pos
not detected
Trigonelline
C7H7NO2 137.0477 neg neg
not detected