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Name
Formula / Structure
ExactMass
ID
ADP-glc, Adenosine-5'-diphospho-glucose disodium s...
11 spectra
C16H25N5O15P2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
589.34802
LC-ESI-QQ; MS2
PS016601
LC-ESI-QQ; MS2
PS016602
LC-ESI-QQ; MS2
PS016603
LC-ESI-QQ; MS2
PS016604
LC-ESI-QQ; MS2
PS016605
LC-ESI-QQ; MS2
PS016606
LC-ESI-QQ; MS2
PS016607
LC-ESI-QQ; MS2
PS016608
LC-ESI-QQ; MS2
PS016609
LC-ESI-QQ; MS2
PS016610
LC-ESI-QQ; MS2
PS016612
ADpSGEGDFXAEGGGVR
1 spectrum
C63H98N19O29P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1615.65149
LC-ESI-IT; MS2; m/z: 809.0; [M+2H]2+
MT000091
Adrafinil
4 spectra
C15H15NO3S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
289.07727
LC-ESI-Q; MS; POS; 15 V
WA001986
LC-ESI-Q; MS; POS; 30 V
WA001985
LC-ESI-Q; MS; POS; 45 V
WA001984
LC-ESI-Q; MS; POS; 60 V, 90 V
WA001983
Adrenalone
7 spectra
C9H11NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
181.07388
LC-ESI-Q; MS; NEG; 30 V
WA001863
LC-ESI-Q; MS; POS; 15 V
WA001862
LC-ESI-Q; MS; POS; 30 V
WA001861
LC-ESI-Q; MS; POS; 45 V
WA001860
LC-ESI-Q; MS; POS; 60 V
WA001859
LC-ESI-Q; MS; POS; 75 V
WA001858
LC-ESI-Q; MS; POS; 90 V
WA001857
Adrenoglomerulotropin
4 spectra
C13H16N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
216.28529
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
NGA02767
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
NGA02766
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
NGA02765
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
NGA02768
ADRENOLUTIN
1 spectrum
C9H9NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
179.05824
EI-B; MS
JP004106
ADSGEGDFXAEGGGVR
1 spectrum
C63H97N19O26
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
1535.68518
LC-ESI-IT; MS2; m/z: 769.0; [M+2H]2+
MT000043
Aerucyclamide A
9 spectra
C24H34N6O4S2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
534.20831
LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
EQ436307
LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+
EQ436301
LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+
EQ436308
LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+
EQ436309
LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+
EQ436302
LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+
EQ436303
LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
EQ436304
LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
EQ436305
LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
EQ436306
Aesculetin
8 spectra
C9H6O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
178.02661
LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
FIO00077
LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
FIO00078
LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
FIO00079
LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
FIO00080
LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
FIO00081
LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
FIO00082
LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
FIO00083
LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
FIO00084
Aesculin
5 spectra
C15H16O9
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
340.28940
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
NGA01771
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
NGA01770
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
NGA01769
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
NGA01772
LC-ESI-QQQ; MS; [M+H]+
CB000248
Aflatoxin B1
17 spectra
C17H12O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
312.06339
LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+H]+
AC000016
LC-ESI-ITFT; MS2; CE: 10; R=17500; [M+Na]+
AC000021
LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
AC000017
LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+Na]+
AC000022
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
AC000018
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
AC000023
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
AC000019
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
AC000024
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
AC000020
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
AC000025
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU596200
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU596201
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
AU596233
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU596202
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+
AU596234
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU596203
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU596204
AFLATOXIN B1
1 spectrum
C17H12O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
312.06339
EI-B; MS
JP001412
Aflatoxin B2
15 spectra
C17H14O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
314.07901
LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+
AC000026
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
AC000027
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
AC000028
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
AC000030
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
AC000029
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
AC000031
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU596300
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
AU596332
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU596301
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
AU596333
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU596302
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+
AU596334
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU596303
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+Na]+
AU596335
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU596304
Aflatoxin G1
16 spectra
C17H12O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
328.05829
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
AC000032
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
AC000035
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
AC000033
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
AC000036
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
AC000034
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
AC000037
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU596400
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
AU596432
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU596401
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
AU596433
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU596402
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+
AU596434
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU596403
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+Na]+
AU596435
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU596404
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+Na]+
AU596436
Aflatoxin G2
15 spectra
C17H14O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
330.07394
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
AC000038
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
AC000041
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
AC000039
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
AC000042
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
AC000040
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
AC000043
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU596500
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+Na]+
AU596532
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU596501
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+Na]+
AU596533
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
AU596502
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+Na]+
AU596534
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
AU596503
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+Na]+
AU596535
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU596504
AFLATOXIN G2
1 spectrum
C17H14O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
330.07394
EI-B; MS
JP001415
Aflatoxin M1
6 spectra
C17H12O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
328.05829
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+
AC000044
LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+
AC000047
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+
AC000045
LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+Na]+
AC000048
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
AC000046
LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
AC000049
AFLATOXINE B2
1 spectrum
C17H14O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
314.07904
EI-B; MS
JP001413
AFLATOXINE G1
1 spectrum
C17H12O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
328.05829
EI-B; MS
JP001414
Afzelin
10 spectra
C21H20O10
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
432.10565
LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
FIO00758
LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
FIO00759
LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
FIO00760
LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
FIO00761
LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
FIO00762
LC-ESI-QTOF; MS2; [M-H]-; CE: 10eV
FIO00763
LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV
FIO00764
LC-ESI-QTOF; MS2; [M-H]-; CE: 30eV
FIO00765
LC-ESI-QTOF; MS2; [M-H]-; CE: 40eV
FIO00766
LC-ESI-QTOF; MS2; [M-H]-; CE: 50eV
FIO00767
Agmatine
9 spectra
C5H14N4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
130.12186
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
KO002253
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
KO002254
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
KO002255
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
KO002256
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
KO002257
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU510701
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR100066
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR100307
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
AU510707
Agmatine sulfate salt, 2-(4-aminobutyl)guanidine, ...
2 spectra
C5H14N4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
130.19501
LC-ESI-QTOF; MS2
PT101140
LC-ESI-QTOF; MS2
PT106600
AICAR monophosphate, ZMP, Z-nucleotide, 5'-Phospho...
6 spectra
C9H15N4O8P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
338.21500
LC-ESI-QQ; MS2
PS066201
LC-ESI-QQ; MS2
PS066202
LC-ESI-QQ; MS2
PS066203
LC-ESI-QQ; MS2
PS066204
LC-ESI-QQ; MS2
PS066205
LC-ESI-QQ; MS2
PS066206
AICAR monophosphate, ZMP, Z-nucleotide, 5'-Phospho...
2 spectra
C9H15N4O8P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
338.21500
LC-ESI-QTOF; MS2
PT106620
LC-ESI-QTOF; MS2
PT206620
Ajmalicine
25 spectra
C21H24N2O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
352.17871
LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
NA002546
LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
NA003687
LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
NA003688
LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
NA002547
LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
NA002548
LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+
NA002549
LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
NA002550
LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
NA002939
LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
NA002940
LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
NA002941
LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
NA002942
LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
NA002943
LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
NA003314
LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
NA003315
LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
NA003316
LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
NA003317
LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
NA003318
LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
NA003684
LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
NA003685
LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
NA003686
LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
FIO00001
LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
FIO00002
LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
FIO00003
LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
FIO00004
LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
FIO00005
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