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Name
Formula / Structure
ExactMass
ID
ACROLEIN
2 spectra
C3H4O
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
56.02621
EI-B; MS
JP000947
EI-B; MS
JP011051
ACROLEIN O-2,3,4,5,6-PENTAFLUOROBENZYLOXIME
1 spectrum
C10H6F5NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
251.03696
EI-B; MS
JP008815
ACRYLAMIDE
3 spectra
C3H5NO
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
71.03711
EI-B; MS
JP002901
EI-B; MS
JP007675
EI-B; MS
JP008333
Acrylic acid
2 spectra
C3H4O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
72.02113
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
KO000077
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
KO000078
ACRYLIC ACID 2-ETHYLHEXYL ESTER
1 spectrum
C11H20O2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
184.14633
EI-B; MS
JP007334
ACRYLIC ACID 2-HYDROXYETHYL ESTER
1 spectrum
C5H8O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
116.04734
EI-B; MS
JP007333
ACRYLONITRILE
3 spectra
C3H3N
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
53.02655
EI-B; MS
JP000948
EI-B; MS
JP004297
EI-B; MS
JP007366
ACRYLOYLAMINOMETHYL (3,5-DI-TERT-BUTYL-4-HYDROXY)B...
1 spectrum
C19H29NO3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
319.21475
EI-B; MS
JP003574
ACTH fragment 1-17
1 spectrum
C95H145N29O23S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
2092.07886
MALDI-TOFTOF; MS2; CE: 20 kV; [M+H]+
JEL00007
ACTH fragment 18-39
1 spectrum
C112H165N27O36
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
2464.19116
MALDI-TOFTOF; MS2; CE:20 kV; [M+H]+
JEL00001
Acyclovir
21 spectra
C8H11N5O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
225.08620
LC-ESI-IT; MS2; m/z: 226; [M+H]+
KO008862
LC-ESI-IT; MS3; m/z: 226/152; [M+H]+
KO008863
LC-ESI-Q; MS; POS; 15 V
WA001206
LC-ESI-Q; MS; POS; 30 V
WA001205
LC-ESI-Q; MS; POS; 45 V
WA001204
LC-ESI-Q; MS; POS; 60 V
WA001203
LC-ESI-Q; MS; POS; 75 V
WA001202
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
KO002213
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
KO000138
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
KO002214
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
KO000139
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
KO002215
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
KO000140
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
KO002216
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
KO000141
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
KO002217
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
KO000142
LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
AU278001
LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
AU278002
LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
AU278005
LC-ESI-QTOF; MS2; CE: Ramp 18.9-28.4 eV; R=35000; [M+H]+
AU278006
ADAMANTANE
2 spectra
C10H16
136.12520
EI-B; MS
JP004717
EI-B; MS
JP011073
Adenine
32 spectra
C5H5N5
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
135.05450
GC-EI-TOF; MS; 2 TMS; BP:264
KZ000012
GC-EI-TOF; MS; 2 TMS; BP:73
PR010097
GC-EI-TOF; MS; n TMS; RT:722.309 sec
OUF00096
LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+
NA002623
LC-ESI-ITFT; MS2; CE: 100%; R=15000; [M+H]+
NA003750
LC-ESI-ITFT; MS2; CE: 105%; R=15000; [M+H]+
NA003751
LC-ESI-ITFT; MS2; CE: 15%; R=15000; [M+H]+
NA002624
LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+
NA002625
LC-ESI-ITFT; MS2; CE: 25%; R=15000; [M+H]+
NA002626
LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
NA002627
LC-ESI-ITFT; MS2; CE: 35%; R=15000; [M+H]+
NA003006
LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
NA003007
LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
NA003008
LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
NA003009
LC-ESI-ITFT; MS2; CE: 55%; R=15000; [M+H]+
NA003010
LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
NA003374
LC-ESI-ITFT; MS2; CE: 65%; R=15000; [M+H]+
NA003375
LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
NA003376
LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
NA003377
LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
NA003378
LC-ESI-ITFT; MS2; CE: 85%; R=15000; [M+H]+
NA003747
LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
NA003748
LC-ESI-ITFT; MS2; CE: 95%; R=15000; [M+H]+
NA003749
LC-ESI-ITFT; MS2; m/z:134.05; NEG
KNA00567
LC-ESI-ITFT; MS2; m/z:136.06; POS
KNA00444
LC-ESI-ITFT; MS2; m/z:137.06; POS
KNA00445
LC-ESI-ITFT; MS; POS
KNA00157
LC-ESI-ITFT; MS; POS
KNA00443
LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
PR100020
LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
PR100492
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR100018
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
PR100491
Adenine deoxyriboside 9-(2-Deoxy-beta-D-erythro-pe...
1 spectrum
C10H13N5O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
251.24680
LC-ESI-QQQ; MS; [M+H]+
CB000289
Adenine deoxyriboside, 2'-Deoxy-A, 9-(2-Deoxy-beta...
2 spectra
C10H13N5O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
251.24600
LC-ESI-QTOF; MS2
PT101400
LC-ESI-QTOF; MS2
PT101403
Adenine deoxyriboside, 2'-Deoxy-A, 9-(2-Deoxy-beta...
6 spectra
C10H13N5O3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
251.24600
LC-ESI-QQ; MS2
PS014001
LC-ESI-QQ; MS2
PS014002
LC-ESI-QQ; MS2
PS014003
LC-ESI-QQ; MS2
PS014004
LC-ESI-QQ; MS2
PS014005
LC-ESI-QQ; MS2
PS014006
Adenosine
60 spectra
C10H13N5O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
267.09674
GC-EI-TOF; MS; 4 TMS; BP:236
KZ000013
GC-EI-TOF; MS; 4 TMS; BP:236
KZ000106
GC-EI-TOF; MS; 4 TMS; BP:73
PR010098
GC-EI-TOF; MS; n TMS; RT:984.759 sec
OUF00097
LC-APCI-QTOF; MS; NEGATIVE
BML80693
LC-APCI-QTOF; MS; POSITIVE
BML80692
LC-ESI-IT; MS2; m/z: 268; [M+H]+
KO008860
LC-ESI-IT; MS3; m/z: 268/136; [M+H]+
KO008861
LC-ESI-ITFT; MS2; CE 35.0 eV; [M+H]+
CE000141
LC-ESI-ITFT; MS2; CE 45.0 eV; [M+H]+
CE000142
LC-ESI-ITFT; MS2; CE 55.0 eV; [M+H]+
CE000143
LC-ESI-ITFT; MS2; CE 70.0 eV; [M+H]+
CE000144
LC-ESI-ITFT; MS2; m/z:268.10; POS
KNA00118
LC-ESI-ITFT; MS2; m/z:268.10; POS
KNA00306
LC-ESI-ITFT; MS2; m/z:269.11; POS
KNA00119
LC-ESI-ITFT; MS; [M+H]+; isotope pattern
CE000145
LC-ESI-ITFT; MS; POS
KNA00117
LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
EQ330401
LC-ESI-QFT; MS2; CE: 15; R=35000; [M-H]-
EQ330451
LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
EQ330402
LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]-
EQ330452
LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
EQ330403
LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
EQ330453
LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
EQ330404
LC-ESI-QFT; MS2; CE: 60; R=35000; [M-H]-
EQ330454
LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+
EQ330405
LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
EQ330455
LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
EQ330406
LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]-
EQ330456
LC-ESI-QQ; MS2; CE:10 V; [M+H]+
KO002038
LC-ESI-QQ; MS2; CE:10 V; [M-H]-
KO000009
LC-ESI-QQ; MS2; CE:20 V; [M+H]+
KO002039
LC-ESI-QQ; MS2; CE:20 V; [M-H]-
KO000010
LC-ESI-QQ; MS2; CE:30 V; [M+H]+
KO002040
LC-ESI-QQ; MS2; CE:30 V; [M-H]-
KO000011
LC-ESI-QQ; MS2; CE:40 V; [M+H]+
KO002041
LC-ESI-QQ; MS2; CE:40 V; [M-H]-
KO000012
LC-ESI-QQ; MS2; CE:50 V; [M+H]+
KO002042
LC-ESI-QQ; MS2; CE:50 V; [M-H]-
KO000013
LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
NGA00786
LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
NGA00787
LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+
NGA00788
LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
NGA00785
LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
FIO00683
LC-ESI-QTOF; MS2; [M+H]+; CE: 20eV
FIO00684
LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV
FIO00685
LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
FIO00686
LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV
FIO00687
LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
RP010901
LC-ESI-QTOF; MS2; CE: 20; R=; [M+H]+
RP010902
LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
RP010903
LC-ESI-QTOF; MS2; CE:10 eV; [M+H]+
PB006009
LC-ESI-QTOF; MS2; CE:15 eV; [M+H]+
PB006010
LC-ESI-QTOF; MS2; CE:20 eV; [M+H]+
PB006011
LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
PR100022
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR100021
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR101050
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
PR100493
LC-ESI-QTOF; MS; NEGATIVE
BML80691
LC-ESI-QTOF; MS; POSITIVE
BML80690
Adenosine (not validated)
1 spectrum
C10H13N5O4
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
267.24500
LC-ESI-QTOF; MS2
PR310808
Adenosine + C2H5S
1 spectrum
C11H15N5O3S
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
297.33801
LC-ESI-QTOF; MS2
PR310810
Adenosine 3'-monophosphate
2 spectra
C10H14N5O7P
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
347.06308
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR100446
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
PR100898
Adenosine 5'-diphospho-glucose
3 spectra
C16H25N5O15P2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
589.08221
LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
PR100103
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
PR100102
LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
PR100532
Adenosine 5'-succinate
2 spectra
C14H17N5O7
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
367.11279
LC-ESI-QTOF; MS; NEGATIVE
BML80696
LC-ESI-QTOF; MS; POSITIVE
BML80695
Adenosine 5'-triphosphate
3 spectra
C10H16N5O13P3
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
506.99576
LC-ESI-ITFT; MS2; [M-2H]2-
MCH00019
LC-ESI-ITFT; MS2; [M-H]-
MCH00020
LC-ESI-ITFT; MS; Neg
MCH00018
Adenosine-3',5'-diphosphate Sodium salt, adenosine...
10 spectra
C10H15N5O10P2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
427.20700
LC-ESI-QQ; MS2
PS011301
LC-ESI-QQ; MS2
PS011302
LC-ESI-QQ; MS2
PS011303
LC-ESI-QQ; MS2
PS011304
LC-ESI-QQ; MS2
PS011305
LC-ESI-QQ; MS2
PS011306
LC-ESI-QQ; MS2
PS011307
LC-ESI-QQ; MS2
PS011308
LC-ESI-QQ; MS2
PS011310
LC-ESI-QQ; MS2
PS011311
Adenosine-5'-diphospho-glucose disodium salt, ADP-...
3 spectra
C16H25N5O15P2
Generated by the Chemistry Development Kit (http://github.com/cdk)
\n
589.34802
LC-ESI-QTOF; MS2
PT101660
LC-ESI-QTOF; MS2
PT101663
LC-ESI-QTOF; MS2
PT201660
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