Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
Parent Compound Mass208.07355886308
Spectra TypeESI
Ion ModePositive
Adduct Type[M+H]+
Probability Threshold0.001
StatusCompleted

Results:

Computed Results: Download

Predicted spectra are shown below. Peaks for which corresponding fragments have been found are colored red; unassigned peaks are colored blue. Hover over the peaks to see the exact mass and intensity values, along with the highest scoring assigned fragments, if found. Clicking on red spectra lines will show a list of all possible predicted fragments for that peak. A list of all possible matching fragments is shown below the spectra.

Predicted Low Energy MsMs Spectrum (10V), [M+H]+

Predicted Medium Energy MsMs Spectrum (20V), [M+H]+

Predicted High Energy MsMs Spectrum (40V), [M+H]+

Peak Table and Fragment Structures

Fragment IDs are shown in red. Corresponding scores for each fragment are in blue.
Spectra Peaks and Possible Matching Fragments for InChI=1S/C11H12O4/c1-14-9-6-8(4-3-5-12)7-10(15-2)11(9)13/h3-7,13H,1-2H3/b4-3+
energy0
145.02840583.001946112613.0019
165.05462064.99743980121 96 22 24.7509 0.12497 0.11528 0.0062904
167.07027063.3985958486 8 183.2539 0.13962 0.0050727
177.054620626.26150459 69 127 71 64 72 65 25 2624.384 1.0591 0.3332 0.20643 0.11638 0.081098 0.079075 0.0022755 0.00010062
191.07027065.08377244645 75 49 554.1531 0.49801 0.42977 0.0029248
209.080835339.800315440 118 77 13138.313 1.3277 0.14328 0.016345
209.0808348630799939.80031544
energy1
123.04405591.6650800139 124 1160.933 0.69824 0.03384
135.04405594.6991954487 100 153.0688 1.6221 0.0083249
137.05970593.208192683101 97 163.0944 0.086757 0.027027
145.02840582.357034613612.357
147.04405591.96582714762 281.4033 0.56254
149.05970592.94220814232 68 632.4439 0.35337 0.1449
159.04405595.46140337546 525.3675 0.09386
165.05462065.38959519921 96 22 24.094 0.81963 0.31112 0.16488
167.07027064.967573336 8 184.4887 0.42805 0.050801
177.05462065.13747380459 127 69 71 25 65 72 64 264.0119 0.30039 0.29183 0.17823 0.11383 0.10971 0.076663 0.051091 0.003873
181.08592073.422732249129 31 33 741.6857 1.6138 0.086853 0.036403
191.070270610.1539735545 49 75 558.6871 1.2151 0.1278 0.12392
209.080835328.919360610 118 77 13124.346 3.7313 0.74944 0.09215
209.0808348630799928.91936061
energy2
39.022926521.160691288441.1607
51.022926523.107924333793.1079
55.017841141.87847249685 421.5825 0.29596
57.03349121.29567697586 431.1841 0.1116
59.049141262.507031087872.507
63.022926522.470210243812.4702
65.038576586.812996804346.813
79.0178411412.6747063582 1211.2 1.4751
81.03349124.24568899278 112.7645 1.4812
83.049141261.09708696310 1131.0184 0.078723
91.017841144.1237037341264.1237
93.03349122.632628349952.6326
95.049141261.47855194998 130.9224 0.55615
105.03349126.14746167566 1074.5378 1.6096
107.04914132.24598405467 109 571.0538 1.0034 0.18884
119.04914131.365880356501.3659
121.02840583.729765323125 1113.5099 0.21982
121.06479132.115945379512.1159
123.04405591.703280482124 116 391.1715 0.51091 0.020828
125.05970595.088440485123 605.0779 0.010544
133.02840581.76063913699 701.6773 0.083329
135.04405592.425019609100 7 152.0639 0.1898 0.17128
137.05970592.048169357101 16 971.9432 0.055395 0.049586
151.03897051.0067499341211.0067
153.05462061.053847991120 410.73072 0.32312
165.05462061.5897999682 22 21 961.0515 0.21793 0.21088 0.10952
207.06518532.842921223130 1442.324 0.5189
209.080834863079992.842921223
Fragments Generated
StructureIDMassSMILES
Structure0209.0808353COc1cc(C=CC=[OH+])cc(OC)c1O
Structure1193.0495352COC1=CC(C#CC=[OH+])=CC(O)=C1O
Structure2165.0546206C#CC1=CC(=O)C([OH2+])C(OC)=C1
Structure3175.0389705C=[O+]C1=CC(C#CC)=CC(=O)C1=O
No Image4193.0495352C=C(C#CC=[OH+])C=C(OC)C(O)=C=O
No Image5193.0495352C=[O+]C=C(O)C(O)=C=C(C)C#CC=O
Structure6167.0702706C=C1C=C(OC)C(=[OH+])C(OC)=C1
Structure7135.0440559C=[O+]C1=CC(=C)C=CC1=O
No Image8167.0702706C=[O+]C=CC(=C)C=C(C=O)OC
Structure9111.0440559C#CC=C(C=[OH+])OC
Structure1083.04914126C#CC=C[OH+]C
Structure1181.0334912C#CC#C[OH+]C
Structure1279.01784114C#CC#C[O+]=C
Structure1395.04914126C=[O+]C#CC(=C)C
Structure1497.06479133C=C(C)C#C[OH+]C
Structure15135.0440559C=[O+]C#CC(=C)C#COC
Structure16137.0597059C=C(C#COC)C#C[OH+]C
Structure17139.075356C=C(C#C[OH+]C)C=COC
No Image18167.0702706C#CC=C(OC)C(=[OH+])C(=C)OC
Structure1987.04405588C=C(C=[OH+])OC
Structure2085.02840582C=[O+]C(=C)C=O
Structure21165.0546206C=[O+]C1=CC(=C)C=C(OC)C1=O
Structure22165.0546206C#CC=C([O+]=C)C(=O)C(=C)OC
Structure2345.0334912C=C[OH2+]
Structure2443.01784114C#C[OH2+]
Structure25177.0546206C#CC1=CC([O+]=C)=C(O)C(OC)=C1
No Image26177.0546206C#CC(=C=C[O+]=C)C=C(C=O)OC
Structure27179.0702706C#CC1=CC(OC)=C([OH2+])C(OC)=C1
Structure28147.0440559C#CC1=CC=C(O)C([O+]=C)=C1
Structure29179.0702706C#CC(=C)C=C(OC)C(O)=C[O+]=C
No Image30179.0702706C#CC(=C=COC)C=C(C=[OH+])OC
Structure31181.0859207C#CC1=CC(OC)C([OH2+])C(OC)=C1
Structure32149.0597059C#CC1=CC=C([OH2+])C(OC)=C1
No Image33181.0859207C#CC(=C)C=C(OC)C([OH2+])=COC
Structure3465.03857658[C+]#CC(=C)C
Structure35111.0804414C#CC(=C)CC[OH+]C
Structure36157.0859207COC1=CC=CC(OC)C1[OH2+]
Structure37155.0702706COC1=CC=CC(OC)=C1[OH2+]
Structure38139.0389705C=[O+]C1=CC=CC(O)=C1O
Structure39123.0440559C=[O+]C1=CC=CC=C1O
No Image40155.0702706C=C=C=C(OC)C([OH2+])=COC
Structure41153.0546206C=[O+]C1=C(O)C(OC)=CC=C1
Structure4255.01784114C#CC=[OH+]
Structure4357.0334912C#CC[OH2+]
Structure4439.02292652[C+]#CC
Structure45191.0702706C=[O+]C1=C(O)C(OC)=CC(C#CC)=C1
Structure46159.0440559C=C=C=C1C=CC(=O)C([O+]=C)=C1
Structure47161.0597059C=C=C=C1C=CC(=[OH+])C(OC)=C1
Structure48163.075356C=C=C=C1C=CC([OH2+])C(OC)=C1
No Image49191.0702706C=[O+]C=C=C(C#CC)C=C(C=O)OC
Structure50119.0491413C=[O+]C#CC(=C)C#CC
Structure51121.0647913C=C(C#CC)C#C[OH+]C
Structure52159.0440559C=C=C=C(C#COC)C#C[O+]=C
Structure53161.0597059C=C=C=C(C#COC)C#C[OH+]C
Structure54163.075356C=C=C=C(C#C[OH+]C)C=COC
No Image55191.0702706C=[O+]C(=C=CC#CC)C(=O)C(=C)OC
Structure56103.0178411C#CC#CC#C[O+]=C
Structure57107.0491413C#CC#CC=C[OH+]C
Structure58189.0546206C=C=C=C1C=C(OC)C(=O)C([O+]=C)=C1
Structure59177.0546206COC1=CC(C#CC=[OH+])=CC=C1O
Structure60125.0597059COC1=CC=CC=C1[OH2+]
Structure61145.0284058[O+]#CC#CC1=CC=C(O)C=C1
Structure62147.0440559OC1=CC=C(C#CC=[OH+])C=C1
Structure63149.0597059OC1C=CC(C#CC=[OH+])=CC1
No Image64177.0546206C=[O+]C(=CC(=C)C#CC=O)C(=C)O
Structure65177.0546206C=C=C(C#CC=[OH+])C=C(C=O)OC
Structure66105.0334912C#CC(=C)C#CC=[OH+]
Structure67107.0491413C#CC(C)C#CC=[OH+]
Structure68149.0597059C=C=C(C#CC=[OH+])C=COC
No Image69177.0546206COC=CC(=C=C=CO)C#CC=[OH+]
Structure70133.0284058CC(=C=C=C=O)C#CC=[OH+]
No Image71177.0546206C=[O+]CC(O)=C=C=C(C)C#CC=O
No Image72177.0546206C=C(OC)C(O)=C=C=CC#CC=[OH+]
Structure73179.0702706COC1=CC(C#CC=[OH+])=CCC1O
Structure74181.0859207COC1C=C(C#CC=[OH+])CCC1O
Structure75191.0702706COC1=CC(C#CC=[OH+])=CC(OC)=C1
Structure76163.075356C#CC1=CC([OH+]C)=CC(OC)=C1
Structure77209.0808353C=C(C#CC=[OH+])C=C(OC)C(O)=COC
Structure7881.0334912C=CC#CC=[OH+]
Structure7951.02292652C#CC#[CH2+]
Structure8053.03857658C=CC#[CH2+]
Structure8163.02292652C#CC#C[CH2+]
Structure8279.01784114C#CC#CC=[OH+]
Structure8377.00219107C#CC#CC#[O+]
Structure84129.0546206C=[O+]C=C(O)C(=C)OC
Structure8555.01784114C#C[O+]=C
Structure8657.0334912C#C[OH+]C
Structure8759.04914126C=C[OH+]C
Structure88131.0702706C=C(OC)C([OH2+])=COC
Structure89115.0389705C=[O+]C=C(O)C(=C)O
Structure9047.04914126C[OH+]C
Structure9199.04405588C=[O+]C(=C)C(=C)O
Structure92133.0859207C=C(OC)C([OH2+])COC
Structure93117.0546206C=[O+]C=C(O)COC
Structure9499.04405588C=[O+]C#CCOC
Structure9593.0334912C=C(C)C#CC#[O+]
Structure96165.0546206C=C(C#CC=[OH+])C=C(C=O)OC
Structure97137.0597059C#CC(=C)C=C(C=[OH+])OC
Structure9895.04914126C=C(C)C#CC=[OH+]
Structure99133.0284058C=[O+]C#CC(=C)C#CC=O
...
There are over 100 fragments, download the results to view the full list.