Polarity

positive
5,821,159
negative
2,327,520
missing
5,008
other
2,112

Precursor completeness

P0
4,412
P1
324,101
P2
46,892
P3
7,780,394

Metadata completeness

B1
39,565
B2
5,159,409
B3
2,956,825

Collision-energy unit

unknown
4,129,887
missing
2,051,027
template
1,346,798
eV
504,239
V
59,641
percent
53,178
NCE
11,029

Instrument completeness

A2
3,228,765
A1
3,121,922
A0
1,805,112

Instrument completeness: A2 requires both collision energy and instrument; A0 has neither. Grade B0 does not occur in this release. Labels are shown as reported by the source.

Adducts

Harmonized view: synonymous spellings merged; the source labels are listed below.

[M+H]+
3,895,230
[M-H]-
1,438,094
[M+Na]+
581,091
[M+NH4]+
436,555
[M+HCOO]-
418,380
missing
371,766
[M+CH3COO]-
295,503
[2M+Na]+
190,357
[M+H-H2O]+
158,465
[2M+H]+
92,277
[2M-H]-
53,980
[M+Cl]-
49,932
[M]+
30,369
[M+K]+
24,435
[M-H2O+H]+
18,809
[M-H2O-H]-
16,654
[M+H-2H2O]+
10,706
As reported (25 labels)
[M+H]+
3,298,977
[M-H]-
1,362,404
M+H
596,253
[M+Na]+
531,486
missing
371,766
[M+NH4]+
334,956
[M+CH3COO]-
279,300
[M+HCOO]-
269,707
[2M+Na]+
190,357
[M+FA]-
105,049
[M+H-H2O]+
103,563
M+NH4
101,599
[2M+H]+
92,277
M-H
75,690
M+H-H2O
54,902
[2M-H]-
53,980
[M+Cl]-
49,932
M+Na
49,605
[M+FA-H]-
43,624
[M]+
30,369
[M+K]+
24,435
[M-H2O+H]+
18,809
[M-H2O-H]-
16,654
[M+OAc]-
16,203
[M+H-2H2O]+
10,706

Mapping applied here: M+H → [M+H]+, M-H → [M-H]-, M+Na → [M+Na]+, M+NH4 → [M+NH4]+, M+H-H2O → [M+H-H2O]+, [M+FA]- and [M+FA-H]- → [M+HCOO]-, [M+OAc]- → [M+CH3COO]-.

MS level

Harmonized view: numeric and MS-prefixed levels merged.

2
4,441,732
missing
1,787,727
3
1,031,313
4
819,921
5
71,805
MS2-MS5 Composite
1,436
MS2-MS4 Composite
939
MS2-MS3 Composite
751
MS2-MS2 Composite
175
As reported (12 labels)
2
2,343,659
MS2
2,098,073
missing
1,787,727
3
1,029,804
4
819,484
5
71,805
MS3
1,509
MS2-MS5 Composite
1,436
MS2-MS4 Composite
939
MS2-MS3 Composite
751
MS4
437
MS2-MS2 Composite
175

Mapping applied here: MS2 → 2, MS3 → 3, MS4 → 4, MS5 → 5.

Instrument type

Harmonized view: case variants merged; other labels kept as reported.

Orbitrap
3,170,730
QTOF
252,329
LC-ESI-QTOF
83,698
LC-ESI-ITFT
38,342
LC-ESI-QFT
38,311
ESI-QFT
28,257
iontrap
21,309
LC-ESI-QQ
17,914
EI-B
14,906
Linear Ion Trap
4,563
ESI-QTOF
3,720
LC-ESI-QQQ
3,700
Flow-injection QqQ/MS
3,490
Quattro_QQQ
2,924
LC-ESI-Q
2,779
GC-EI-TOF
2,775
LC-ESI-QQ (API3000, Applied Biosystems)
1,957
LC-ESI-TOF
1,882
As reported (20 labels)
Orbitrap
2,833,703
orbitrap
337,027
QTOF
127,746
qtof
124,583
LC-ESI-QTOF
83,698
LC-ESI-ITFT
38,342
LC-ESI-QFT
38,311
ESI-QFT
28,257
iontrap
21,309
LC-ESI-QQ
17,914
EI-B
14,906
Linear Ion Trap
4,563
ESI-QTOF
3,720
LC-ESI-QQQ
3,700
Flow-injection QqQ/MS
3,490
Quattro_QQQ
2,924
LC-ESI-Q
2,779
GC-EI-TOF
2,775
LC-ESI-QQ (API3000, Applied Biosystems)
1,957
LC-ESI-TOF
1,882

Mapping applied here: case variants (e.g. Orbitrap/orbitrap, QTOF/qtof) merged.

Spectra per compound

median
8
25th percentile (Q1)
2
75th percentile (Q3)
47
maximum
3,059

Plant-associated compounds (27,544). Library-wide, the 1,391,199 compounds have a median of 2 spectra per compound (IQR 1-3) and a maximum of 3,059.