Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
Parent Compound Mass286.04773803806
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/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
energy0
257.04444980.5027931954172 35 179 126 156 177 98 176 174 181 180 37 39 132 130 36 129 100 990.4491 0.013001 0.0099769 0.0065934 0.0065379 0.0058088 0.0033643 0.0023409 0.0021808 0.0016835 0.0010394 0.00053805 0.00024023 0.00018632 0.00018005 1.3436e-05 7.3092e-06 2.6919e-06 2.4337e-06
259.06009990.6896596494163 158 133 40 56 170 169 167 168 171 141 138 166 136 41 44 45 139 60 135 160 61 161 59 1620.51145 0.046574 0.045105 0.042885 0.026114 0.0045982 0.0030268 0.0028926 0.0014907 0.0014564 0.00055027 0.00054491 0.00053824 0.0005109 0.00050056 0.00047611 0.00034455 0.0003097 0.00024469 2.0598e-05 8.9291e-06 6.6492e-06 6.2941e-06 5.4122e-06 3.7719e-06
269.04444981.026400868 200 1 7 17 23 19 20 4 13 9 5 20.71747 0.13885 0.080538 0.062792 0.0067361 0.0036806 0.0036291 0.0033812 0.0032391 0.002542 0.0022902 0.00099378 0.00025528
285.03936440.2541750066210 212 213 214 2110.23601 0.013457 0.0026939 0.0012487 0.00076103
287.055014596.284503490 145 199 193 209 46 62 26 120 144 125 203 2595.151 0.39633 0.28769 0.22342 0.063048 0.030293 0.028983 0.024531 0.021709 0.019519 0.018268 0.017146 0.0026414
287.0550140380696.28450349
energy1
217.04953521.26581440650 110 83 681.1949 0.069037 0.0017613 0.00012801
259.06009991.694077577163 158 56 133 40 169 167 171 170 60 41 168 161 166 138 44 160 61 45 59 136 135 141 139 1620.59734 0.33263 0.27588 0.22336 0.21917 0.020226 0.0059442 0.0033875 0.0027789 0.0019937 0.0015275 0.0013557 0.0013472 0.0011749 0.001128 0.0010557 0.0010468 0.00058655 0.0004588 0.00044032 0.00041392 0.00031772 0.00019232 0.00018145 0.00013568
269.04444982.8865527228 7 1 17 200 23 9 13 20 19 4 5 22.2661 0.24504 0.13298 0.072987 0.070938 0.024753 0.024517 0.018587 0.016305 0.0054584 0.0036581 0.0029149 0.0022809
285.03936443.558659927210 213 211 214 2123.3556 0.068073 0.065639 0.036053 0.033282
287.055014582.60046070 62 199 193 145 209 144 120 125 26 203 46 2578.719 1.2511 0.66553 0.4708 0.40551 0.20969 0.18645 0.17417 0.16306 0.13863 0.098836 0.087038 0.030975
287.0550140380682.6004607
energy2
53.002191072.8093211731042.8093
68.997105694.0448326661054.0448
83.012755761.2062236191881.2062
105.03349127.11179574655 2014.8053 2.3065
107.04914133.848319538803.8483
121.02840584.497355984207 88 211.611 1.524 1.3623
137.02332042.537689425151 148 149 150 1520.98256 0.59761 0.48628 0.39362 0.077623
149.02332041.36924737572 240.80387 0.56538
153.01823519.72838671732 191 189 1843.349 2.6201 2.0414 1.7179
175.03897051.368413587118 76 1160.66452 0.63374 0.070149
203.03388516.48692053964 113 114 119 1172.5172 1.5504 1.235 0.5941 0.59024
215.03388512.44715290758 107 106 93 101 311.4262 0.55825 0.28877 0.1226 0.030909 0.020422
217.04953523.164706602110 50 68 831.7281 1.0687 0.22976 0.13814
227.03388511.43448480811 14 66 73 1750.77175 0.44115 0.11164 0.086185 0.02375
229.04953523.435816551157 38 178 1311.943 1.1027 0.26491 0.12526
241.01314972.270877988127 96 143 142 971.1314 0.69237 0.25154 0.1477 0.047874
241.04953525.2435534933 134 6 12 22 18 164 165 1371.3604 1.2381 0.59769 0.57383 0.55167 0.37384 0.36463 0.10267 0.080675
243.02879975.39706752848 27 89 57 87 92 95 943.9022 0.64189 0.29473 0.25519 0.14851 0.06449 0.050182 0.039891
245.04444984.06433483251 49 30 74 63 28 69 86 82 67 85 841.4377 0.91331 0.57916 0.31699 0.23411 0.22902 0.15031 0.057791 0.053902 0.051257 0.021261 0.01957
257.04444984.12618413235 37 36 39 172 174 177 98 181 100 179 156 180 176 99 126 132 130 1291.1768 0.87339 0.57094 0.54287 0.34094 0.17577 0.12265 0.06024 0.043516 0.040688 0.040344 0.031255 0.027405 0.024501 0.022885 0.014331 0.0076112 0.005487 0.0045215
259.06009992.11842491656 60 59 61 163 41 40 167 169 162 133 45 44 168 171 158 166 170 139 161 136 160 135 138 1410.39895 0.31195 0.25985 0.22539 0.13888 0.13417 0.099291 0.058939 0.057214 0.05287 0.044501 0.041572 0.04095 0.032179 0.032141 0.031111 0.02604 0.025343 0.022247 0.022154 0.017359 0.016112 0.014702 0.0073112 0.0071798
269.04444981.3184988278 1 13 9 2 23 17 5 20 4 7 19 2000.2778 0.19445 0.16595 0.15916 0.084453 0.084401 0.083596 0.072798 0.062869 0.046769 0.039561 0.032247 0.014453
287.055014038061.318498827
Fragments Generated
StructureIDMassSMILES
Structure0287.0550145O=c1c(O)c(-c2ccc([OH2+])cc2)oc2cc(O)cc(O)c12
Structure1269.0444498O=C1C(=O)C2=C(O)C=CC=C2OC1=C1C=CC(=[OH+])C=C1
No Image2269.0444498O=C=C=C=C=C1C=C(O)C(O)C(=C2C=CC(=[OH+])C=C2)O1
Structure3241.0495352C#CC=C1C=C(O)C(=O)C(=C2C=CC(=[OH+])C=C2)O1
No Image4269.0444498O=CC(OC1=CC=CC(O)=C1C#[O+])=C1C=CC(=O)C=C1
No Image5269.0444498O=C1C=CC(=COC2=CC=CC(O)=C2C(=O)C#[O+])C=C1
Structure6241.0495352O=C=C1C(=O)C=CC=C1OC=C1C=CC(=[OH+])C=C1
No Image7269.0444498O=C1C=CC(=C(OC2=CC=CC(O)=C2)C(=O)C#[O+])C=C1
Structure8269.0444498O=C1C=C(O)C=C2OC(=C3C=CC(=[OH+])C=C3)C(=O)C=C12
Structure9269.0444498C=C(O)C=C1OC(=C2C=CC(=O)C=C2)C(=O)C=C1C#[O+]
Structure10253.0131497O=C=C=C1OC(=C2C=CC(=O)C=C2)C(=O)C=C1C#[O+]
Structure11227.0338851[CH+]=C1OC(=C2C=CC(=O)C=C2)C(O)=CC1=C=O
Structure12241.0495352[CH+]=C(O)C=C1C=CC(=O)C(=C2C=CC(=O)C=C2)O1
No Image13269.0444498O=C=C=C(O)C=C1C=CC(=O)C(=C2C=CC(=[OH+])C=C2)O1
Structure14227.0338851O=C=[C+]C1=CC=C(O)C(=C2C=CC(=O)C=C2)O1
Structure15199.0389705[CH+]=C1C=CC(=O)C(=C2C=CC(=O)C=C2)O1
Structure16201.0546206C=C1C=CC(=O)C(=C2C=CC(=[OH+])C=C2)O1
Structure17269.0444498C=C1OC(=C2C=CC(=[OH+])C=C2)C(=O)C=C1C(O)=C=C=O
Structure18241.0495352[CH+]=C(O)C1=CC(=O)C(=C2C=CC(=O)C=C2)OC1=C
Structure19269.0444498C=C(O)C1=CC(=O)C(=C2C=CC(=[OH+])C=C2)OC1=C=C=O
No Image20269.0444498C=C1C(=O)C=C(O)C=C1OC(C#[O+])=C1C=CC(=O)C=C1
Structure21121.0284058[CH+]=C1C=CC(O)=CC1=O
Structure22241.0495352C=C1C(=O)C=C(O)C=C1[O+]=C=C1C=CC(=O)C=C1
No Image23269.0444498O=C=C=C1C(=O)C=C(O)C=C1OC=C1C=CC(=[OH+])C=C1
Structure24149.0233204O=C=[C+]C1=CCC(O)=CC1=O
No Image25287.0550145C=C=C([OH2+])C=C=C=C1OC2=CC(O)=CC(O)=C2C(O)=C1O
No Image26287.0550145C=CC(=C=C=C=[OH+])C1OC2=CC(O)=CC(O)=C2C(O)=C1O
Structure27243.0287997C#CC(=[CH+])C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure28245.0444498C#CC(=C)C1=C(O)C(=O)C2=C(O)C=C([OH2+])C=C2O1
Structure29219.0287997C#CC1=C(O)C(=O)C2=C(O)C=C([OH2+])C=C2O1
No Image30245.0444498C#CC(=C)C(=C=O)OC1=CC([OH2+])=CC(O)=C1C=O
Structure31215.0338851C#CC(=C)C=[O+]C1=CC(O)=CC(=O)C1=C=O
Structure32153.0182351[O+]#CC1=C(O)C=C(O)C=C1O
Structure33231.0287997C#CC=C1OC2=CC([OH2+])=CC(O)=C2C(=O)C1=O
Structure34255.0287997[C+]#CC(C#C)=C1OC2=CC(O)=CC(O)=C2C(O)=C1O
Structure35257.0444498C#CC(C#C)=C1OC2=CC([OH2+])=CC(O)=C2C(O)=C1O
No Image36257.0444498C#CC(C#C)=C1OC(=C)C(C(O)=C=C=[OH+])=C(O)C1O
No Image37257.0444498C#CC(C#C)=C(C=O)OC1=CC([OH2+])=CC(O)=C1C=O
Structure38229.0495352C#CC(C#C)=COC1=CC([OH2+])=CC(=O)C1=CO
No Image39257.0444498C#CC(C#C)=COC1=CC([OH2+])=CC(O)=C1C(O)=C=O
Structure40259.0600999C#CC(C#C)=C1OC2=CC([OH2+])=CC(O)=C2C(O)C1O
No Image41259.0600999C#CC(C#C)=C(CO)OC1=CC([OH2+])=CC(O)=C1C=O
Structure42231.0651853C#CC(C#C)=COC1=CC([OH2+])=CC(O)=C1CO
Structure43155.0338851O=CC1=C(O)C=C([OH2+])C=C1O
No Image44259.0600999C#CC(C#C)=COC1=CC([OH2+])=CC(O)=C1C(O)=CO
No Image45259.0600999C#CC(C#C)=CC(O)=C(O)C1=C(O)C=C([OH2+])C=C1O
No Image46287.0550145C=C(O)C=C1OC(=C2C=CC(=[OH+])C=C2)C(O)=C(O)C1=C=O
Structure47271.0237144O=C=C=C1OC(=C2C=CC(=[OH+])C=C2)C(O)=C(O)C1=C=O
Structure48243.0287997C=C1OC(=C2C=CC(=[OH+])C=C2)C(=O)C(=O)C1=C=O
Structure49245.0444498C=C1OC(=C2C=CC(=[OH+])C=C2)C(O)C(=O)C1=C=O
Structure50217.0495352C=C1C=C(O)C(=O)C(=C2C=CC(=[OH+])C=C2)O1
No Image51245.0444498[CH+]=C(O)C(=C=O)C(O)=C(O)C=C1C=CC(=O)C=C1
Structure52229.0131497O=C1C=CC(=C2OC=C(C#[O+])C(=O)C2=O)C=C1
No Image53229.0131497O=C=C(C#[O+])C(=O)C(O)=C=C1C=CC(=O)C=C1
Structure54201.0182351O=C1C=CC(=[C+]C(=O)C(=O)C#CO)C=C1
Structure55105.0334912[CH+]=C1C=CC(=O)C=C1
Structure56259.0600999C=C(O)C=C1C=C(O)C(=O)C(=C2C=CC(=[OH+])C=C2)O1
Structure57243.0287997O=C=[C+]C1=CC(O)=C(O)C(=C2C=CC(=O)C=C2)O1
Structure58215.0338851[CH+]=C1C=C(O)C(=O)C(=C2C=CC(=O)C=C2)O1
No Image59259.0600999C=C(O)C#CC=C(O)C(=O)C(O)=C1C=CC(=[OH+])C=C1
No Image60259.0600999[CH+]=C(O)C=C(O)C=C(O)C(O)=C=C1C=CC(=O)C=C1
No Image61259.0600999C=C(O)C#COC(C(=O)C(=C)O)=C1C=CC(=[OH+])C=C1
No Image62287.0550145O=C=C=C(O)C=C1C=C(O)C(O)C(=C2C=CC(=[OH+])C=C2)O1
Structure63245.0444498O=C=CC1=CC(=O)C(O)C(=C2C=CC(=[OH+])C=C2)O1
Structure64203.0338851O=C1C=COC(=C2C=CC(=[OH+])C=C2)C1=O
Structure65151.002585O=C=[C+]C1=CC(=O)C(O)=CO1
Structure66227.0338851[C+]#CC1=CC(O)=C(O)C(=C2C=CC(=O)C=C2)O1
No Image67245.0444498C=CC(=C=C=C=[OH+])C1OC(C#CO)=CC(O)=C1O
Structure68217.0495352C#CC(C#C)=C1OC(C#C[OH2+])=CC(O)C1O
No Image69245.0444498O=C(C(O)=C=CC#CO)C(O)=C1C=CC(=[OH+])C=C1
Structure70177.0182351O=C1C=CC(=C(O)C(=O)C#[O+])C=C1
Structure71151.0389705O=CC(O)=C1C=CC(=[OH+])C=C1
Structure72149.0233204O=C1C=CC(=C(O)C#[O+])C=C1
Structure73227.0338851O=C1C=CC(=[C+]C(O)=C(O)C#CC#CO)C=C1
No Image74245.0444498OC#CC(O)=C=C(O)C(O)=C=C1C=CC(=[OH+])C=C1
Structure75177.0546206C=C(O)C(O)=C=C1C=CC(=[OH+])C=C1
Structure76175.0389705[CH+]=C(O)C(O)=C=C1C=CC(=O)C=C1
Structure77161.0233204O=C=C(O)[C+]=C1C=CC(=O)C=C1
Structure78135.0440559O=C=CC1=CC=C([OH2+])C=C1
Structure79133.0284058O=C=[C+]C1=CC=C(O)C=C1
Structure80107.0491413C=C1C=CC(=[OH+])C=C1
Structure81139.002585[O+]#CC(O)=C=C(O)C#CO
No Image82245.0444498O=CC(O)=C=C(C#CO)OC=C1C=CC(=[OH+])C=C1
Structure83217.0495352OC#CC(=C=CO)OC=C1C=CC(=[OH+])C=C1
No Image84245.0444498O=C=C=C(C#CO)OC(CO)=C1C=CC(=[OH+])C=C1
No Image85245.0444498C=C(C#CO)OC(C(O)=C=O)=C1C=CC(=[OH+])C=C1
No Image86245.0444498C=C(O)C(=O)C(OC=C=C=O)=C1C=CC(=[OH+])C=C1
No Image87243.0287997O=C=C=C=C=C(O)C(=O)C(O)=C1C=CC(=[OH+])C=C1
Structure88121.0284058O=C=C1C=CC(=[OH+])C=C1
No Image89243.0287997O=C=[C+]C(O)=C=C(O)C(O)=C=C1C=CC(=O)C=C1
Structure90225.0182351O=C1C=CC(=[C+]C(=O)C(=O)C#CC#CO)C=C1
Structure91108.9920203O=C=[C+]C(=O)C#CO
No Image92243.0287997O=C1C=CC(=COC(=C=C(O)C#[O+])C#CO)C=C1
Structure93215.0338851O=C=C=C(C#CO)OC=C1C=CC(=[OH+])C=C1
No Image94243.0287997C=C(C#CO)OC(C(=O)C#[O+])=C1C=CC(=O)C=C1
No Image95243.0287997C=C(O)C(=O)C(OC#CC#[O+])=C1C=CC(=O)C=C1
Structure96241.0131497O=C=[C+]C1=CC(=O)C(=O)C(=C2C=CC(=O)C=C2)O1
No Image97241.0131497O=C=C=C(C#CO)OC(C#[O+])=C1C=CC(=O)C=C1
Structure98257.0444498[CH+]=C(O)C=C1C=C(O)C(=O)C(=C2C=CC(=O)C=C2)O1
No Image99257.0444498[CH+]=C(O)C#CC=C(O)C(=O)C(O)=C1C=CC(=O)C=C1
...
There are over 100 fragments, download the results to view the full list.