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Figure S-2. Number of chemical possibilities against various parameters. Composition
possibilities found in Xcalibur® software for 12 listed compounds (m/zmonoisotopic) against (a) MA
tolerance or (b) against two sets of atoms C0-30, H0-60, O0-15, N0-10, P0-3, S0-3, with or without Cl0-3, F0-3,
Br0-3 (MA tolerance = ±2 ppm). (c) Number of hits in Chemspider and Pubmed for 30 chemical
formulae (listed in the left-hand side). (d) Number of hits in Chemspider for the same formulae with ≥
1, ≥ 10 or ≥ 1,000 links to Pubmed. The table in the right-hand side depicts the number of entries as
means, minimum and maximum values for these 30 formulae. (e) Number of entries/hits found in
Chempsider or CAS registry against MW (from [27,34]). (f) Number of compounds found in mzcloud
database (https://www.mzcloud.org) against m/z value of MSn fragment ions. (g) Number of hits
found in HMDB for 8 listed compounds taking into account 1) all adduct possibilities (33 adducts in
positive mode) or 2) the pseudo-molecular ion, [M+H+]+, only.
Figure S-2
List of the
m/z monoisotopic
considered
(a)
Chemical Composition
C8H9NO2
C9H7O3
C11H15NO2
C16H21NO2
C20H23N
C14H17O7
200
in Xcalibur® from the m/z listed above
Number of chemical compositions found
150
100
50
0
0
5
10
100
10
1
0
2
4
6
MA tolerance [ppm]
Compound name
quetiapine
flecainide
HisMetMet*
O-methyPBO-glucuronide*
imatinib
PB-O glucuronie-N acetylhexopyranosylamine*
(b)
C0-30, H0-60, O0-15, N0-10, P0-3, S0-3
1000
m/z
152.0706
163.0401
194.1176
260.1645
278.1903
297.0980
8
10
Number of chemical compositions found in Xcalibur®
from the m/z listed above with MA tolerance = ±
2ppm and 2 possibilities of chemical composition
Compound name
paracetamol
coumaric acid*
MDMA
propranolol
amitriptiline
phenyl ethanol glucuronide*
* negative mode
Chemical Composition
C21H25N3O2S
C17H20N2O3F6
C16H27N5O4S2
C19H21O11N2
C29H31N7O
m/z
384.1740
415.1451
416.1432
453.1151
494.2663
C26H32O15N3
626.1839
C0-30, H0-60, O0-15, N0-10, P0-3, S0-3,
C0-30, H0-60, O0-15, N0-10, P0-3, S0-3, Cl0-3, F0-3, Br0-3
100
10
400
200
0
1
100
300
0
500
m/zmonoisotopic
500
700
(c)
10'000
HMDB
Chemspider
number of Hits ◊
1'000
100
10
1
0
5
10
15
20
25
30
number of isomers with references in Pubmed ◊
(according to Chemspider)
Figure S-2
(d)
20
≥ 1 hits in Pubmed
18
≥ 10 hits in Pubmed
16
≥ 1,000 hits in Pubmed
14
12
10
8
6
4
2
0
0
5
10
15
20
25
Chemical formulae
Chemical formulae *
* Chemical Formulae (ordered by increasing number of hits in Chemspider)
Number of Hits in
1. C33H62NO8P, 2. C41H85N2O6P, 3. C18H23N9O4S3, 4. C25H44NO7P, 5. C40H81NO5,
◊
Chemspider with
HMDB
6. C49H88NO8P, 7. C47H88O5, 8. C21H39N7O12, 9. C11H18N5O13P3, 10. C23H41NO5,
11. C7H19N3, 12. C3H7NO2, 13. C6H15N, 14. C28H28O6, 15. C28H32O15,
Chemspider > 1 (10) references
in Pubmed
mean
3
844
4 (1)
21. C10H13N5O4, 22. C7H15NO3, 23. C6H9N3O, 24. C10H12ClNO2, 25. C8H13NO2,
min
1
2
1 (0)
26. C17H21NO4, 27. C11H15NO, 28. C10H15NO3, 29. C16H25NO4, 30. C12H15NO4
max
12
4'933
20 (5)
16. C5H9N3, 17. C17H33NO4, 18. C18H26O6, 19. C29H46O3, 20. C5H12N2O2,
30
*
Figure S-2
(e)
(f)
14x106
Number of entries
12x106
10x106
8x106
CAS registry
Chemspider database
6x106
4x106
Number of compounds found in mzcloud
1,000
1,600
1,400
1,200
1,000
800
600
100
400
200
0
0
100 200 300 400
500
10
2x106
R² = 0.777
1
-
0
100
200
300
400
m/z value of MSn fragment ions
MW ranges
500
Figure S-2
(g)
[M+H]+ adducts only
all positive adducts
70
Hit number in HMDB
with ± 10 ppm MA tolerance
63
59
60
50
45
40
40
#
Compound
#1
#2
#3
#4
#5
#6
#7
#8
paracetamol
cafein
MDMA
propranolol
amitriptiline
quetiapine
flecainide
imatinib
m/z
152.0706
195.0877
194.1176
260.1645
278.1903
384.1740
415.1451
494.2663
30
24
20
20
11
12
13
12
8
10
4
6
4
1
1
0
#1
#2
#3
#4
#5
#6
#7
Accurate m/z values (Compound #)
#8