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Name
Formula / Structure
ExactMass
ID
1,3-Dihydroxyacetone dimer
1 spectrum
C6H12O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
180.06339
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
MSBNK-RIKEN-PR100844
1,3-Dihydroxyanthraquinone
1 spectrum
C14H8O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
240.04227
LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
MSBNK-CASMI_2016-SM827751
1,3-dihydroxypropan-2-yl dihydrogen phosphate, Gly...
1 spectrum
C3H9O6P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
172.07500
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT207830
1,3-Diiminobenz(f)isoindoline
6 spectra
C12H9N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
195.07965
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002436
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002434
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002433
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002431
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002432
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002435
1,3-Dimethyl-2-imidazolidinon
5 spectra
C5H10N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
114.07932
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU223101
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU223102
LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU223107
LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU223108
LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU223109
1,3-Dimethyl-2-imidazolidinone
11 spectra
C5H10N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
114.07932
LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
MSBNK-UFZ-WANA307701AD6CPH
LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
MSBNK-UFZ-WANA307703B085PH
LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
MSBNK-UFZ-WANA307705070APH
LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
MSBNK-UFZ-WANA307711C9CFPH
LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
MSBNK-UFZ-WANA307713D9F1PH
LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
MSBNK-UFZ-WANA3077155BE0PH
LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
MSBNK-UFZ-WANA3077213166PH
LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
MSBNK-UFZ-WANA3077237762PH
LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
MSBNK-UFZ-WANA307725AF82PH
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248601
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248602
1,3-dimethyl-7,9-dihydropurine-2,6,8-trione, 1,3-D...
3 spectra
C7H8N4O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
196.16600
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT110290
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT210290
LC-ESI-QTOF; MS2
MSBNK-RIKEN_ReSpect-PT210293
1,3-Dimethylpteridine-2,4-dione
6 spectra
C8H8N4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
192.06473
LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
MSBNK-Eawag-EQ310401
LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
MSBNK-Eawag-EQ310402
LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
MSBNK-Eawag-EQ310403
LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
MSBNK-Eawag-EQ310404
LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
MSBNK-Eawag-EQ310405
LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
MSBNK-Eawag-EQ310406
1,3-Dimethylurate, Oxytheophylline, 1,3-Dimethyl-2...
7 spectra
C7H8N4O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
196.16600
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS102901
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS102902
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS102904
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS102905
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS102906
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS102907
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS102908
1,3-Dimethyluric acid
3 spectra
C7H8N4O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
196.05965
LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
MSBNK-RIKEN-PR100869
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
MSBNK-RIKEN-PR100413
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
MSBNK-RIKEN-PR100868
1,3-dinitrobenzene
1 spectrum
C6H4N2O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
168.01711
APCI-ITFT; MS2; CE: 35%; R=30000; [M]-
MSBNK-UFZ-UA003905
1,3-Diphenylguanidine
24 spectra
C13H13N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
211.11095
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002028
ESI-QTOF; MS2; CE: 10; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002026
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002025
ESI-QTOF; MS2; CE: 20; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002027
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002024
ESI-QTOF; MS2; CE: 40; [M-H]-
MSBNK-EPA-ENTACT_AGILENT002029
1,3-diphenylguanidine
3 spectra
C13H13N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
211.11090
LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
MSBNK-KWR-KW100703
LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
MSBNK-KWR-KW100702
LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
MSBNK-KWR-KW100704
1,3-Diphenylguanidine
24 spectra
C13H13N3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
211.11090
LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
MSBNK-LCSB-LU084501
LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
MSBNK-LCSB-LU084551
LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
MSBNK-LCSB-LU084502
LC-ESI-QFT; MS2; CE: 30; R=17500; [M-H]-
MSBNK-LCSB-LU084552
LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
MSBNK-LCSB-LU084503
LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-
MSBNK-LCSB-LU084553
LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
MSBNK-LCSB-LU084504
LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
MSBNK-LCSB-LU084554
LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
MSBNK-LCSB-LU084505
LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
MSBNK-LCSB-LU084555
LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
MSBNK-LCSB-LU084506
LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
MSBNK-LCSB-LU084556
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248701
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248702
LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248703
LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248704
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248705
LC-ESI-QTOF; MS2; CE: Ramp 18.4-27.7 eV; R=35000; [M+H]+
MSBNK-Athens_Univ-AU248706
1,3-Diphenylurea
28 spectra
C13H12N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
212.09500
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL2311095689
LC-ESI-QTOF; MS2; 10 V
MSBNK-BAFG-CSL23111011306
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL2311095681
LC-ESI-QTOF; MS2; 100 V
MSBNK-BAFG-CSL23111011301
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL2311095686
LC-ESI-QTOF; MS2; 110 V
MSBNK-BAFG-CSL23111011305
LC-ESI-QTOF; MS2; 120 V
MSBNK-BAFG-CSL2311095677
LC-ESI-QTOF; MS2; 130 V
MSBNK-BAFG-CSL2311095685
LC-ESI-QTOF; MS2; 140 V
MSBNK-BAFG-CSL2311095687
LC-ESI-QTOF; MS2; 150 V
MSBNK-BAFG-CSL2311095683
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL2311095691
LC-ESI-QTOF; MS2; 20 V
MSBNK-BAFG-CSL23111011307
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL2311095678
LC-ESI-QTOF; MS2; 30 V
MSBNK-BAFG-CSL23111011300
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311095680
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL2311095690
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111011298
LC-ESI-QTOF; MS2; 40 V
MSBNK-BAFG-CSL23111011302
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL2311095679
LC-ESI-QTOF; MS2; 50 V
MSBNK-BAFG-CSL23111011308
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL2311095676
LC-ESI-QTOF; MS2; 60 V
MSBNK-BAFG-CSL23111011303
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL2311095684
LC-ESI-QTOF; MS2; 70 V
MSBNK-BAFG-CSL23111011299
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL2311095688
LC-ESI-QTOF; MS2; 80 V
MSBNK-BAFG-CSL23111011304
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL2311095682
LC-ESI-QTOF; MS2; 90 V
MSBNK-BAFG-CSL23111011297
1,3-Dipropan-2-ylurea
6 spectra
C7H16N2O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
144.12630
LC-ESI-QFT; MS2; CE: 15; R=17500; [M+H]+
MSBNK-LCSB-LU036001
LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
MSBNK-LCSB-LU036002
LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
MSBNK-LCSB-LU036003
LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
MSBNK-LCSB-LU036004
LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
MSBNK-LCSB-LU036005
LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
MSBNK-LCSB-LU036006
1,3-Phenylenediamine
5 spectra
C6H8N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
108.06875
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-Keio_Univ-KO003710
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-Keio_Univ-KO003711
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
MSBNK-Keio_Univ-KO003712
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-Keio_Univ-KO003713
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-Keio_Univ-KO003714
1,3-Propanediamine dihydrochloride, 1,3-Diaminopro...
2 spectra
C3H10N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
74.12700
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS000101
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS000102
1,3-Propanediamine, 1,3-Diaminopropane
2 spectra
C3H10N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
74.12700
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS074001
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS074002
1,4,6-Trihydroxy-11(13)-eudesmen-12,8-olide 6-Tigl...
4 spectra
C20H28O6
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
364.44260
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA00271
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA00270
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA00269
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
MSBNK-RIKEN_NPDepo-NGA00272
1,4-Androstadiene-3,17-dione
12 spectra
C19H24O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
284.17764
LC-APPI-QQ; MS2; CE:10 V; [M+H]+
MSBNK-PFOS_research_group-FFF00055
LC-APPI-QQ; MS2; CE:10 V; [M-H2O+H]+
MSBNK-PFOS_research_group-FFF00061
LC-APPI-QQ; MS2; CE:20 V; [M+H]+
MSBNK-PFOS_research_group-FFF00054
LC-APPI-QQ; MS2; CE:20 V; [M-H2O+H]+
MSBNK-PFOS_research_group-FFF00060
LC-APPI-QQ; MS2; CE:30 V
MSBNK-PFOS_research_group-FFF00053
LC-APPI-QQ; MS2; CE:30 V; [M-H2O+H]+
MSBNK-PFOS_research_group-FFF00059
LC-APPI-QQ; MS2; CE:40 V; [M+H]+
MSBNK-PFOS_research_group-FFF00052
LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
MSBNK-PFOS_research_group-FFF00058
LC-APPI-QQ; MS2; CE:50 V; [M+H]+
MSBNK-PFOS_research_group-FFF00051
LC-APPI-QQ; MS2; CE:50 V; [M-H2O+H]+
MSBNK-PFOS_research_group-FFF00057
LC-APPI-QQ; MS2; CE:60 V; [M-H2O+H]+
MSBNK-PFOS_research_group-FFF00056
LC-APPI-QQ; MS2; CE:60V; [M+H]+
MSBNK-PFOS_research_group-FFF00050
1,4-Bis(butylamino)anthracene-9,10-dione
3 spectra
C22H26N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
350.19943
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000006
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000005
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000004
1,4-Bis(N-isopropylamino)anthraquinone
6 spectra
C20H22N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
322.16812
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000277
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000278
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT000279
LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
MSBNK-LCSB-LU052903
LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
MSBNK-LCSB-LU052904
LC-ESI-QFT; MS2; CE: 75; R=17500; [M+H]+
MSBNK-LCSB-LU052905
1,4-bis(p-tolylamino)anthraquinone
4 spectra
C28H22N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
418.16809
LC-ESI-ITFT; MS2; CE: 35 eV; R=30000; [M+H]+
MSBNK-KWR-KW107103
LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+
MSBNK-KWR-KW107102
LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [M+H]+
MSBNK-KWR-KW107101
LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
MSBNK-KWR-KW107104
1,4-Bis[2-(3,5-dichloropyridyloxy)]benzene
3 spectra
C16H8Cl4N2O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
399.93399
ESI-QTOF; MS2; CE: 10; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002350
ESI-QTOF; MS2; CE: 20; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002352
ESI-QTOF; MS2; CE: 40; [M+H]+
MSBNK-EPA-ENTACT_AGILENT002351
1,4-Butanediamine, Putrescine, Tetramethylenediami...
2 spectra
C4H12N2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
88.15400
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS006801
LC-ESI-QQ; MS2
MSBNK-RIKEN_ReSpect-PS006802
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