Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)InChI=1S/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1
Parent Compound Mass329.12632271193
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/C18H19NO5/c1-9(20)24-18-13(21)4-10-2-3-19-7-11-5-14-15(23-8-22-14)6-12(11)16(18)17(10)19/h4-6,13,16-18,21H,2-3,7-8H2,1H3/t13-,16-,17+,18+/m0/s1
energy0
252.10190512.128582936522.1286
270.112469834.992104222 12 64 81 86 89 91 90 85 72 84 76 63 80 70 78 69 7727.947 4.4315 0.60563 0.40803 0.31599 0.29417 0.27038 0.25793 0.1235 0.098961 0.067255 0.049062 0.041483 0.032207 0.015638 0.013286 0.013202 0.0066167
288.12303459.63741904911 14 20 28 29 16 30 27 25 23 21 26 13 1289.5116 0.024113 0.023367 0.019081 0.013381 0.013126 0.011443 0.0087826 0.0044174 0.0034554 0.0021894 0.0012817 0.00086125 0.00027417
312.12303456.8069830750 3 8 53 9 7 10 203 1835.9302 0.78852 0.053457 0.015866 0.0063342 0.005923 0.0043385 0.0012702 0.0010807
330.133599243.835984620 135 95 200 182 127 175 109 205 177 170 161 165 92 168 108 171 16043.358 0.13701 0.064278 0.058024 0.057595 0.03513 0.028129 0.027067 0.02051 0.019721 0.011321 0.0050428 0.0041165 0.00304 0.0023628 0.0023621 0.0010291 0.00099979
330.1335987119343.83598462
energy1
252.10190518.353044737528.353
270.112469840.151238172 12 64 81 85 72 90 89 76 84 91 86 63 78 80 69 70 7721.971 11.565 2.4862 1.4776 0.84329 0.39469 0.25046 0.22046 0.20212 0.16082 0.11593 0.11316 0.091827 0.086497 0.072124 0.035557 0.032672 0.031214
286.10738443.95583649415 35 38 37 33 36 129 24 313.4293 0.42002 0.040383 0.035547 0.015323 0.0092162 0.0058484 0.00014443 7.7899e-05
288.12303459.48109409111 21 14 26 16 29 25 28 23 128 30 27 13 208.6518 0.31044 0.29801 0.077173 0.025916 0.024196 0.018143 0.01729 0.016537 0.012757 0.008919 0.0085748 0.0059142 0.0054318
330.133599221.419240430 135 95 170 175 200 109 182 171 127 205 177 165 161 92 108 160 16818.827 1.1265 0.69134 0.15859 0.12435 0.096437 0.095993 0.068092 0.04893 0.046343 0.033133 0.030629 0.02735 0.019285 0.010895 0.007831 0.0037337 0.0026205
330.1335987119321.41924043
energy2
43.017841146.410969607476.411
105.05462062.6383423511122.6383
147.04405591.5393908171151.5394
182.09642581.4855247111201.4855
198.09134043.048288876117 119 791.4706 0.94443 0.63329
224.0706054.58558125634 754.0844 0.50118
226.0862555.45655034517 118 116 114 113 741.7449 1.3108 0.91562 0.76112 0.59624 0.1279
228.10190517.31649464121 18 123 122 732.5017 1.9999 1.2858 1.2858 0.24315
230.11755522.425185506125 19 124 1260.8032 0.70001 0.68257 0.23941
240.10190514.461124322133 71 1883.2804 1.095 0.085694
250.0862553.902823684513.9028
252.10190511.728043516521.728
256.09681974.45153559162 1322.9538 1.4978
258.11246981.472061088163 22 1860.96769 0.35026 0.15412
266.08116974.91141714440 54.4109 0.50052
268.09681971.77216658732 6 56 61 57 59 601.3005 0.17823 0.10687 0.064299 0.052687 0.039102 0.030459
270.11246984.03783032712 2 64 80 72 81 90 70 89 78 86 91 76 69 63 77 84 853.2553 0.30213 0.12 0.065324 0.063557 0.036227 0.033674 0.023584 0.022203 0.021504 0.020975 0.019115 0.015546 0.011957 0.0093419 0.006124 0.0056982 0.0056077
282.11246981.702051558195 1940.91111 0.79094
286.10738443.16467445915 33 31 129 24 35 36 38 370.83344 0.46799 0.43034 0.42888 0.35403 0.21448 0.17405 0.15757 0.1039
298.10738443.016225054193 179 1111.1909 0.9766 0.84877
312.12303451.816350668203 183 3 50 7 9 8 10 530.92661 0.86565 0.0057615 0.0041822 0.0037109 0.0030582 0.0030258 0.0025583 0.0017892
314.1022993.771622478178 1 96 932.3608 0.66856 0.53741 0.20484
328.11794915.29448508794 206 107 169 204 199 167 164 181 134 1062.0605 0.48504 0.38931 0.37989 0.37336 0.36346 0.30153 0.30078 0.27461 0.22277 0.14328
330.133598711935.294485087
Fragments Generated
StructureIDMassSMILES
Structure0330.1335992CC(=[OH+])OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5
Structure1314.102299OC1=C(OC=[OH+])C2C3=CC4OCOC4C=C3CN3C=CC(=C1)C23
Structure2270.1124698[OH2+]C1=CC2C3=CC4OCOC4C=C3CN3C=CC(=C1)C23
Structure3312.1230345C#COC1C([OH2+])C=C2C=CN3CC4=CC5OCOC5C=C4C1C23
Structure4294.1124698C#C[OH+]C1=CC=C2C=CN3CC4=CC5OCOC5C=C4C1C23
Structure5266.0811697[OH2+]C1=CC2=C3C(=C1)C=CN3CC1=CC3=C(C=C12)OCO3
Structure6268.0968197[OH2+]C1=CC2C3=CC4=C(C=C3CN3C=CC(=C1)C23)OCO4
No Image7312.1230345C#COC1C([OH2+])=CC(=C=C)C2NCC3=CC4OCOC4C=C3C21
No Image8312.1230345C#COCC([OH2+])=C=C1C=CN2CC3=CC4OCOC4C=C3CC12
No Image9312.1230345C#COC1C([OH2+])C=C2C=CN3CC4=CC(OC=O)CC=C4C1C23
No Image10312.1230345C#COC1=C([OH2+])C=C2C=CN3CC4=CC(OC)C(O)C=C4C1C23
Structure11288.1230345OC1C([OH2+])C=C2C=CN3CC4=CC5OCOC5C=C4C1C23
Structure12270.1124698[OH2+]C1=CC=C2C=CN3CC4=CC5OCOC5C=C4C1C23
No Image13288.1230345C=C1C=C([OH2+])C(O)C2C3=CC4=C(C=C3CN(C)C12)OCO4
No Image14288.1230345C=C=C1C=C([OH2+])C(O)C2C3=CC4OCOC4C=C3CNC12
Structure15286.1073844C#CC1=CC([OH2+])C(O)C2C3=CC4OCOC4C=C3C=NC12
No Image16288.1230345C=C1C=CN2CC3=CC4OCOC4C=C3C(C(O)=C[OH2+])C12
Structure17226.086255[CH3+]=C1C=CN2CC3=CC4=C(C=C3C=C12)OCO4
Structure18228.1019051[CH3+]=C1C=CN2CC3=CC4=C(C=C3CC12)OCO4
Structure19230.1175552[CH3+]=C1C=CN2CC3=CC4OCOC4C=C3CC12
No Image20288.1230345OCC1C2=CC3OCOC3C=C2CN2C=CC(=C=C[OH2+])C12
No Image21288.1230345OCC([OH2+])=C=C1C=CN2CC3=CC4OCOC4C=C3CC12
Structure22258.1124698[OH2+]C=C=C1C=CN2CC3=CC4OCOC4C=C3CC12
No Image23288.1230345C=C1CN2C=CC3=CC([OH2+])C(O)C(C1=C=C1COCO1)C32
Structure24286.1073844C=C1CN2C=CC3=CC([OH2+])=C(O)C(C1=C=C1COCO1)C32
No Image25288.1230345C=C1C(=C=C2COCO2)CN2C=CC3=CC([OH2+])C(O)C1C32
No Image26288.1230345OC1=C([OH2+])C=C2C=CN(CC3=CC4OCOC4C=C3)C2C1
No Image27288.1230345COC1C=C2C(=CC1O)CN1C=CC3=CC([OH2+])=C(O)C2C31
No Image28288.1230345O=COC1C=C2C(=CC1)CN1C=CC3=CC([OH2+])C(O)C2C31
No Image29288.1230345O=COC1C=C2CN3C=CC4=CC([OH2+])C(O)C(C2=CC1)C43
No Image30288.1230345COC1C=C2CN3C=CC4=CC([OH2+])=C(O)C(C2=CC1O)C43
Structure31286.1073844COC1=C(O)C=C2C(=C1)CN1C=CC3=CC([OH2+])=C(O)C2C31
Structure32268.0968197[OH2+]C1=CC=C2C=CN3CC4=CC5=C(C=C4C1C23)OCO5
Structure33286.1073844C=C1C=CN2CC3=CC4OCOC4C=C3C(C(O)=C=[OH+])C12
Structure34224.070605[CH+]=C1C=CN2CC3=CC4=C(C=C3C=C12)OCO4
No Image35286.1073844OCC([OH2+])=C=C1C=CN2CC3=CC4=C(C=C3CC12)OCO4
Structure36286.1073844C=C1C(=C=C2COCO2)CN2C=CC3=CC([OH2+])=C(O)C1C32
Structure37286.1073844O=COC1C=C2C(=CC1)CN1C=CC3=CC([OH2+])=C(O)C2C31
Structure38286.1073844O=COC1C=C2CN3C=CC4=CC([OH2+])=C(O)C(C2=CC1)C43
Structure39284.0917343OC1=C([OH2+])C=C2C=CN3CC4=CC5=C(C=C4C1C23)OCO5
Structure40266.0811697[OH2+]C1=CC=C2C=CN3CC4=CC5=C(C=C4C1=C23)OCO5
No Image41284.0917343C=C=C1C=C([OH2+])C(O)C2C3=CC4=C(C=C3C=NC12)OCO4
No Image42284.0917343C=C1C=CN2CC3=CC4=C(C=C3C(C(O)=C=[OH+])C12)OCO4
No Image43284.0917343OCC([OH2+])=C=C1C=CN2CC3=CC4=C(C=C3C=C12)OCO4
No Image44284.0917343C=C1C(=C=C2COCO2)CN2C=CC3=CC([OH2+])=C(O)C1=C32
No Image45284.0917343COC1=C(O)C=C2CN3C=CC4=CC([OH2+])=C(O)C(=C43)C2=C1
No Image46284.0917343O=COC1=CC=C2C(=C1)CN1C=CC3=CC([OH2+])=C(O)C2C31
Structure4743.01784114C#C[OH2+]
Structure4845.0334912C=C[OH2+]
Structure4947.04914126CC[OH2+]
Structure50312.1230345C=C([OH2+])OC1=CC=C2C=CN3CC4=CC5OCOC5C=C4C1C23
Structure51250.086255C1=CC2=C3C(=C1)C1=CC4=C(C=C1C[NH+]3C=C2)OCO4
Structure52252.1019051C1=CC2C3=CC4=C(C=C3C[NH+]3C=CC(=C1)C23)OCO4
No Image53312.1230345C=C([OH2+])OC=C=C=C1C=CN2CC3=CC4OCOC4C=C3CC12
Structure5463.04405588CC(O)[OH2+]
Structure5561.02840582C=C(O)[OH2+]
No Image56268.0968197C=C=C1C=C([OH2+])CC2C3=CC4=C(C=C3C=NC12)OCO4
No Image57268.0968197C=C1C(=C=C2COCO2)CN2C=CC3=CC([OH2+])=CC1=C32
Structure58196.0756904[CH+]=C1CN2C=CC3=CC(O)=CC(=C32)C1=C
No Image59268.0968197CC1=CC2=C(C=C1C1=C3NC=CC3=CC([OH2+])=C1)OCO2
Structure60268.0968197COC1=C(O)C=C2CN3C=CC4=CC([OH2+])=CC(=C43)C2=C1
No Image61268.0968197O=COC1=CC=C2C(=C1)CN1C=CC3=CC([OH2+])=CC2C31
Structure62222.0913404[OH2+]C1=CC2=C3C(=C1)C=CN3CC1=CC=CC=C12
No Image63270.1124698C=C1C=C([OH2+])CC2=C1N(C)CC1=CC3=C(C=C12)OCO3
No Image64270.1124698C=C=C1C=C([OH2+])CC2C3=CC4OCOC4C=C3C=NC12
Structure65254.0811697C=C1C=C([OH2+])CC2=C3C=C4OCOC4=CC3=CN=C12
Structure66244.0968197[OH2+]C1=CC2C3=CC4OCOC4C=C3C=NC2C=C1
Structure67242.0811697[OH2+]C1=CC2C3=CC4=C(C=C3C=NC2C=C1)OCO4
Structure68240.0655196[OH2+]C1=CC2=C(C=C1)N=CC1=CC3=C(C=C12)OCO3
No Image69270.1124698C=CN1CC2=CC3=C(C=C2C2C=C([OH2+])C=CC21)OCO3
No Image70270.1124698C=C1C=CN2CC3=CC4OCOC4C=C3C(C=C=[OH+])C12
Structure71240.1019051CC1=C2C(=[CH3+])C=CN2CC2=CC3=C(C=C21)OCO3
No Image72270.1124698CC1C2=CC3OCOC3C=C2CN2C=CC(=C=C=[OH+])C12
Structure73228.1019051[CH4+]C1C2=CC3=C(C=C2CN2C=CC=C12)OCO3
Structure74226.086255[CH3+]=C1C2=CC3=C(C=C2CN2C=CC=C12)OCO3
Structure75224.070605[CH+]=C1C2=CC3=C(C=C2CN2C=CC=C12)OCO3
No Image76270.1124698CC([OH2+])=C=C1C=CN2CC3=CC4=C(C=C3CC12)OCO4
No Image77270.1124698C=C([OH2+])CC1C2=CC3=C(C=C2CN2C=CC=C12)OCO3
No Image78270.1124698C=C1CN2C=CC3=CC([OH2+])=CC(C1=C=C1COCO1)C32
Structure79198.0913404C=C1CN2C=CC3=CC([OH2+])=CC(=C32)C1=C
No Image80270.1124698C=C1C(=C=C2COCO2)CN2C=CC3=CC([OH2+])=CC1C32
No Image81270.1124698CC1=CC2=C(C=C1C1C=C([OH2+])C=C3C=CNC31)OCO2
Structure82254.0811697[OH2+]C1=CC(C2=CC3=C(C=C2)OCO3)=C2NC=CC2=C1
Structure83134.0600403[OH+]=C1C=CC2NC=CC2=C1
No Image84270.1124698[OH2+]C1=CCC2C(=C1)C=CN2CC1=CC2=C(C=C1)OCO2
Structure85270.1124698CN1C=CC2=CC([OH2+])=CC(C3=CC4=C(C=C3)OCO4)C21
No Image86270.1124698COC1=C(O)C=C2CN3C=CC4=CC([OH2+])=CC(C2=C1)C43
Structure87254.0811697OC1=C(O)C=C2C(=C1)CN1C=CC3=CC([OH2+])=CC2=C31
Structure88238.086255OC1=CC=C2C(=C1)CN1C=CC3=CC([OH2+])=CC2=C31
No Image89270.1124698O=COC1C=C2C(=CC1)CN1C=CC3=CC([OH2+])=CC2C31
No Image90270.1124698O=COC1C=C2CN3C=CC4=CC([OH2+])=CC(C2=CC1)C43
No Image91270.1124698COC1=C(O)C=C2C(=C1)CN1C=CC3=CC([OH2+])=CC2C31
No Image92330.1335992C=C([OH2+])OC1C(O)=CC(=C)C2C1C1=CC3=C(C=C1CN2C)OCO3
Structure93314.102299C=C([OH2+])OC1=C(O)C=CC2=C1C1=CC3=C(C=C1CN2C)OCO3
Structure94328.1179491C=C([OH2+])OC1C(O)=CC(=C)C2=C1C1=CC3=C(C=C1CN2C)OCO3
No Image95330.1335992C=C=C1C=C(O)C(OC(=C)[OH2+])C2C3=CC4OCOC4C=C3CNC12
Structure96314.102299C=C([OH2+])OC1C(O)=CC(=C)C2N=CC3=CC4=C(C=C3C21)OCO4
Structure97304.1179491C=C([OH2+])OC1C(O)C=CC2N=CC3=CC4OCOC4C=C3C21
No Image98304.1179491C=C([OH2+])OCC(O)=C=CC1CC2=CC3OCOC3C=C2C=N1
Structure99302.102299C=C([OH2+])OC1=C(O)C=CC2N=CC3=CC4OCOC4C=C3C12
...
There are over 100 fragments, download the results to view the full list.