Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)InChI=1S/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1
Parent Compound Mass220.18271538924
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/C15H24O/c1-10(2)12-7-9-15(4)8-5-6-11(3)13(15)14(12)16/h10,12-13H,3,5-9H2,1-2,4H3/t12-,13+,15+/m0/s1
energy0
107.08552682.76952176789 259 200 260 1991.8939 0.53599 0.26324 0.073904 0.0025194
109.10117682.25616269290 261 190 2621.5252 0.50853 0.17302 0.049451
121.10117682.62777330981 27 145 144 1461.6777 0.66233 0.14916 0.086692 0.051914
135.11682692.2505711848 59 69 186 183 193 192 188 1851.0751 0.67186 0.34643 0.05781 0.031944 0.02572 0.024033 0.014726 0.0029966
161.1324772.20590894919 511.9486 0.2573
177.16377711.75111095165 37 71.0923 0.65718 0.0016264
203.179427227.8388374533 84 74 47 54 62 92 36 57 40 3917.238 3.5941 2.2428 1.0209 0.91909 0.75496 0.58608 0.51881 0.50428 0.41461 0.04576
219.17434187.83619771120 209 2507.7961 0.029297 0.010807
221.189991830.825174770 100 267 210 121 149 251 94 133 128 9927.825 0.75686 0.69112 0.35838 0.30493 0.28822 0.27809 0.14575 0.081559 0.054521 0.040784
221.1899913892430.82517477
energy1
41.038576582.6662019471022.6662
43.054226641.586470119101.5865
55.054226641.369775456175 211.0638 0.30595
67.054226641.6687360856 911.0338 0.63498
69.069876712.37662302572 232.2303 0.14636
79.054226642.255044047782.255
81.069876712.57338988877 612.2202 0.35317
83.085526771.764533042761.7645
93.069876712.25243845387 184 2141.7419 0.33573 0.1748
95.085526773.05162134186 163 1892.2764 0.76599 0.0092423
105.06987672.83692273388 257 258 187 2011.8519 0.39161 0.29915 0.28205 0.012238
107.08552686.572333943259 89 200 260 1992.6057 2.2221 1.0466 0.53871 0.15936
109.10117688.31619791790 261 190 2623.7509 2.7252 1.452 0.3881
111.11682691.239684189140 263 264 1390.66526 0.277 0.27349 0.02393
121.10117683.24105786981 27 145 144 1461.2115 0.97623 0.44274 0.35575 0.25484
123.11682691.41981508126 82 1430.67084 0.40587 0.34311
133.10117681.37927376270 198 203 55 60 202 191 195 1960.67383 0.161 0.15988 0.11163 0.08248 0.07581 0.048881 0.035397 0.030365
135.11682691.80726742169 48 186 59 192 188 193 183 1850.70703 0.53562 0.17805 0.119 0.085011 0.062992 0.053659 0.042991 0.022914
137.09609151.499383949155 221 223 2250.86056 0.41733 0.13276 0.088737
137.1324771.14333693249 68 179 180 177 181 1780.7683 0.2312 0.066559 0.037819 0.020743 0.010802 0.0079173
147.11682691.08690890841 66 2400.7475 0.21485 0.12455
161.1324771.06854942519 511.0156 0.052983
163.1481271.44740441232 521.1566 0.29082
165.12739161.194331629107 31 1711.0401 0.12769 0.02652
179.14304163.71441361597 129 18 25 20 29 22 169 24 282.459 0.78084 0.34141 0.029293 0.025776 0.025592 0.022663 0.020894 0.0079894 0.00097585
187.1481271.6531185923 35 83 34 581.479 0.093624 0.041966 0.028313 0.010249
193.15869171.1562702895 126 151 127 162 1650.75547 0.14879 0.13008 0.082658 0.039031 0.00023872
203.17942725.1308754133 84 40 74 47 62 92 54 36 39 572.0976 1.1029 0.52627 0.37182 0.27595 0.24424 0.24292 0.1235 0.056363 0.0453 0.043947
219.17434182.122277885120 209 2502.0568 0.037764 0.027701
221.18999188.4278621530 251 267 210 100 149 128 121 133 94 994.2027 1.1581 0.83745 0.69053 0.57526 0.32538 0.27062 0.25183 0.057737 0.043806 0.014525
221.189991389248.427862153
energy2
39.022926523.0905176161033.0905
41.0385765822.7224223210222.722
43.054226643.830236401103.8302
53.038576582.2752072481042.2752
55.054226648.76141346175 215.4101 3.3513
65.038576581.654454017132 2061.0283 0.62619
67.054226643.363752556 912.9477 0.41602
69.069876713.47458827972 232.4864 0.9882
73.101176841.9601794951371.9602
79.054226645.288119618785.2881
81.069876711.31157048677 611.1064 0.20522
91.054226643.127281897215 1971.6142 1.5131
93.069876711.35464582787 184 2140.5244 0.42714 0.40311
105.06987673.22756309688 257 258 201 1871.4755 0.80652 0.63338 0.27329 0.038904
107.08552684.67362393989 260 259 200 1991.9087 0.90211 0.73826 0.61278 0.51181
109.10117684.253137474261 90 262 1901.4846 1.2572 1.1838 0.32749
123.11682691.181671721143 26 820.83843 0.31967 0.023569
137.09609151.48354979221 155 223 2250.72673 0.32899 0.32192 0.1059
159.11682691.95255667212 381.9479 0.0046535
179.14304161.41740248697 129 169 18 25 22 29 28 24 200.97229 0.28159 0.046177 0.038142 0.032274 0.014892 0.012533 0.0096372 0.0078408 0.0020295
221.189991389241.417402486
Fragments Generated
StructureIDMassSMILES
Structure0221.1899918C=C1CCCC2(C)CCC(C(C)C)C(=[OH+])C12
Structure1205.1586917CC(C)C1C=CC2(C)CC=CC=C2C1[OH2+]
Structure2161.0960915CC12C=CC=C([OH2+])C1=CC=CC2
Structure3187.148127CC(C)=C1C=CC2([CH4+])CC=CC=C2C1
No Image4205.1586917C=CC1(C)CC=CC=C1C([OH2+])C=C(C)C
No Image5205.1586917CC(C)C=C=CC1(C)CC=CC=C1C[OH2+]
No Image6205.1586917CC(C)C(=C=CC1(C)C=CC=CC1)C[OH2+]
Structure7177.1637771CC(C)CC=CC1([CH4+])C=CC=CC1
No Image8205.1586917C=CC(C(C)C)C([OH2+])C1=CC=CC=C1C
Structure945.06987671C[CH3+]C
Structure1043.05422664C=[CH2+]C
Structure11177.1273916CC1=C2C([OH2+])CC=CC2(C)CC=C1
Structure12159.1168269CC12C=CC=CC1=C([CH4+])C=CC2
No Image13177.1273916C=CC(C)=C1C([OH2+])=CC=CC1(C)C
No Image14177.1273916C=C=CC(C)=C1C(=C)CCCC1[OH2+]
No Image15177.1273916C=CC1(C)CC=CC(C)=C1C(=C)[OH2+]
No Image16177.1273916CC1=CC(C)(C=C=CC[OH2+])CC=C1
No Image17177.1273916C=CCC([OH2+])C1=C(C)C=CC=C1C
Structure18179.1430416CC1=C2C([OH2+])CCCC2(C)CC=C1
Structure19161.132477CC12C=CCCC1=C([CH4+])C=CC2
No Image20179.1430416C=CC(C)=C1C([OH2+])CC=CC1(C)C
Structure2155.05422664C#[CH+]CC
No Image22179.1430416C=C=CC(C)=C1C(C)CCCC1[OH2+]
Structure2369.06987671C#[CH+]CCC
Structure24179.1430416C#CC=CCC1(C)CCCC([OH2+])C1
No Image25179.1430416C=CC([OH2+])C1=C(C)C=CCC1(C)C
Structure26123.1168269CC1(C)C=C([CH4+])C=CC1
Structure27121.1011768[CH2+]C1=CC(C)(C)CC=C1
No Image28179.1430416C=CC1(C)CC=CC(C)=C1C(C)[OH2+]
No Image29179.1430416CCCC([OH2+])C1=C(C)C=CC=C1C
Structure30181.1586917CC1=C2C([OH2+])CCCC2(C)CCC1
Structure31165.1273916CC1=C2C([OH2+])CCCC2CC=C1
Structure32163.148127CC12CC=CC([CH4+])=C1CCCC2
Structure33203.1794272CC(C)C1C=CC2(C)CC=CC([CH4+])=C2C1
Structure34187.148127CC(C)C1C=CC2=CC=CC([CH4+])=C2C1
Structure35187.148127CC=C1C=CC2(C)CC=CC([CH4+])=C2C1
No Image36203.1794272C=C=CC1(C)CCC(C(C)C)CC1=C=[CH3+]
Structure37177.1637771C=[CH+]=C1CC(C(C)C)C=CC1(C)C
Structure38159.1168269C=[CH+]=C1CC(=C(C)C)C=CC1=C
No Image39203.1794272C=CC1(C)C=CC(=C(C)C)CC1=C(C)[CH4+]
No Image40203.1794272C=CC([CH4+])=C1CC(=C(C)C)C=CC1(C)C
Structure41147.1168269[CH2+]C1(C)C=CC(=C(C)C)C=C1
Structure42149.132477CC(C)=C1C=CC(C)([CH4+])C=C1
Structure43151.148127CC(C)=C1C=CC(C)([CH4+])CC1
Structure44153.1637771CC(C)C1C=CC(C)([CH4+])CC1
Structure45173.132477[CH+]=C=C1CC(=C(C)C)C=CC1(C)C
Structure46175.148127C=[CH+]=C1CC(=C(C)C)C=CC1(C)C
No Image47203.1794272C=C=CC([CH4+])=C1CC(C(C)C)CCC1=C
Structure48135.1168269CC(C)=C1C=CC(=[CH3+])CC1
Structure49137.132477CC(C)C1C=CC(=[CH3+])CC1
Structure50139.148127CC(C)C1CCC(=[CH3+])CC1
Structure51161.132477C=[CH+]=C1CC(C(C)C)C=CC1=C
Structure52163.148127C=[CH+]=C1CC(C(C)C)CCC1=C
Structure53201.1637771C=C1C=CC(C(C)C)CC1=[CH+](C)C#CC
Structure54203.1794272[CH2+]#CC=C=CC1(C)CCC(C(C)C)CC1
Structure55133.1011768CC(C)=C1C=CC(=[CH3+])C=C1
Structure5667.05422664C#[CH+]C=CC
No Image57203.1794272C=C(C)C(=C)CC1=C([CH4+])C=CCC1(C)C
Structure58187.148127[CH2+]C1=C(C=C=C(C)C)C(C)(C)CC=C1
Structure59135.1168269C=C1C(=[CH3+])C=CCC1(C)C
Structure60133.1011768[CH+]=C1C=CCC(C)(C)C1=C
Structure6181.06987671[CH+]=C(C)C(=C)C
No Image62203.1794272C=CC1(C)CC=CC([CH4+])=C1CC=C(C)C
Structure63173.132477CC(C)=C=CC1=C([CH4+])C=CC=C1C
Structure64175.148127CC(C)=CCC1=C([CH4+])C=CC=C1C
Structure65177.1637771CC1=CC=CC([CH4+])=C1CCC(C)C
Structure66147.1168269C#CC1(C)CC=CC([CH4+])=C1C
Structure67145.1011768C#CC1(C)CC=CC([CH2+])=C1C
Structure68137.132477CCC1(C)C=C([CH4+])C=CC1
Structure69135.1168269C=CC1(C)C=C([CH4+])C=CC1
Structure70133.1011768C#CC1(C)C=C([CH4+])C=CC1
Structure71131.0855268C#CC1(C)C=C([CH2+])C=CC1
Structure7269.06987671C=[CH2+]C(=C)C
Structure7371.08552677C=C(C)[CH3+]C
No Image74203.1794272CC1=C([CH4+])C=CCC1(C)C=C=CC(C)C
Structure7585.10117684CC(C)CC=[CH3+]
Structure7683.08552677[CH2+]#CCC(C)C
Structure7781.06987671[CH2+]#CC=C(C)C
Structure7879.05422664[C+]#CC=C(C)C
Structure79117.0698767[CH+]=C1C=CC=C(C)C1=C
Structure80119.0855268C=C1C(=[CH3+])C=CC=C1C
Structure81121.1011768CC1=CC=CC(=[CH3+])C1C
Structure82123.1168269CC1CC=CC(=[CH3+])C1C
Structure83187.148127CC(C)=CC#CC1(C)C=C([CH4+])C=CC1
No Image84203.1794272CC(=C=CC1(C)C=C([CH4+])C=CC1)C(C)C
Structure8597.10117684[CH2+]#CC(C)C(C)C
Structure8695.08552677[CH2+]#CC(C)=C(C)C
Structure8793.06987671[C+]#CC(C)=C(C)C
Structure88105.0698767[CH2+]C1=CC(C)=CC=C1
Structure89107.0855268CC1=CC=CC([CH4+])=C1
Structure90109.1011768CC1C=C([CH4+])C=CC1
Structure9167.05422664C#[CH+]C(=C)C
No Image92203.1794272C=CC(CC1=C([CH4+])C=CC=C1C)C(C)C
Structure93201.1637771C#CC(CC1=C([CH4+])C=CC=C1C)C(C)C
No Image94221.1899918C=C=C1C([OH2+])C(C(C)C)CCC1(C)CC=C
Structure95193.1586917C=C=C1C([OH2+])C(C(C)C)C=CC1(C)C
Structure96181.1586917C=C=C1C(C)CCC(C(C)C)C1[OH2+]
Structure97179.1430416C=C=C1C(=C)CCC(C(C)C)C1[OH2+]
Structure98177.1273916C=C=C1C(=C)C=CC(C(C)C)C1[OH2+]
No Image99221.1899918C=CC1(C)C=CC(C(C)C)C([OH2+])C1=C(C)C
...
There are over 100 fragments, download the results to view the full list.