Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
Parent Compound Mass464.09547607612
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/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
energy0
275.05501451.654019864110 72 100 107 86 760.821 0.29544 0.18034 0.17359 0.13024 0.053406
285.03936446.9548107350 49 51 52 126 5 31 323.413 1.8798 0.83431 0.55868 0.15912 0.10956 0.00027666 0.00015157
301.0342792.20012237 124 81 1302.163 0.026349 0.0091014 0.0017129
303.049929179.988967323 63 104 125 113 138 98 78 96 88 73 103 82 131 58 53 31076.874 0.66003 0.64991 0.42699 0.36564 0.17874 0.14474 0.10945 0.10322 0.10258 0.092096 0.086412 0.085936 0.04665 0.03536 0.02727 1.8167e-06
465.10275251.9985444310 338 344 346 262 196 224 358 335 206 352 223 201 207 350 203 217 215 369 195 3641.88 0.065585 0.017308 0.012032 0.0041195 0.0038317 0.00345 0.0029415 0.0018495 0.0013127 0.0012032 0.00088423 0.00084593 0.0006645 0.00059188 0.00053411 0.00044373 0.00036339 0.00030407 0.00019564 0.00011362
465.102752076121.998544431
energy1
145.04953522.950122434154 156 155 1632 0.78171 0.12644 0.041999
195.02879975.805896722475.8059
275.05501452.84016127107 110 72 86 100 760.75604 0.71696 0.603 0.37467 0.24597 0.14353
285.039364412.5862106351 50 52 49 5 126 31 325.8257 5.4467 0.62471 0.49381 0.12565 0.063819 0.0044913 0.0013423
301.0342795.1362287527 124 81 1304.9483 0.12476 0.04914 0.014005
303.049929148.642376673 88 73 113 138 63 78 96 53 125 104 103 98 82 131 58 31044.322 1.0011 0.52522 0.52487 0.51138 0.47707 0.18967 0.17832 0.17403 0.14896 0.14081 0.13518 0.091096 0.086811 0.081157 0.053421 0.00096677
363.07105851.1995731352281.1996
447.09218781.32137402261 28 26 27 4 9 10 25 14 13 12 3590.7737 0.19111 0.11847 0.076905 0.064093 0.044292 0.024187 0.015512 0.0070794 0.0047234 0.00077721 0.00052512
465.102752076121.32137402
energy2
43.017841145.6260003731735.626
45.03349127.4997559651727.4998
57.03349122.0914934082382.0915
59.049141261.9371138532401.9371
71.012755760.76003584251020.76004
73.028405821.63356485159 184 1700.69453 0.69383 0.2452
75.044055881.600610117169 1601.5523 0.048338
85.028405821.016320747341 340 970.83859 0.1683 0.0094333
87.044055882.816833851244 2451.9475 0.8693
89.059705951.598756737249 247 2480.71927 0.52099 0.3585
91.03897052.6975962831912.6976
103.03897051.760276703166 181 162 1830.81182 0.63657 0.17009 0.1418
105.05462060.86458219165 1790.73235 0.13223
133.04953521.532544102256 145 3330.78706 0.74061 0.0048741
145.04953521.235259185154 156 155 1630.85145 0.35273 0.01822 0.012864
147.06518531.954575947187 8 186 1891.4192 0.49002 0.040372 0.0049852
275.05501451.22918133672 110 86 100 107 760.68563 0.45041 0.039169 0.037413 0.0083525 0.0082081
285.03936442.33442359349 5 51 50 32 52 31 1260.55844 0.47619 0.39788 0.30796 0.25096 0.24176 0.097358 0.0038736
289.07066460.9872447354410.98724
301.0342799.3818030657 124 81 1304.891 2.4304 2.0564 0.0039858
303.049929110.032682663 113 104 125 88 78 63 310 131 73 98 82 138 58 53 96 1032.6312 1.6396 1.031 0.66779 0.63695 0.59464 0.47474 0.45943 0.36486 0.30847 0.27916 0.27091 0.23993 0.1689 0.12763 0.083145 0.05435
313.0342791.249747231274 327 326 3290.69998 0.25282 0.17851 0.11844
315.04992912.423704456325 2731.2807 1.143
327.04992910.9322631202304 3030.62194 0.31032
329.06557921.252813678291 2920.66662 0.58619
333.06049381.1285777962521.1286
345.06049380.854955361270 315 309 311 313 306 314 308 316 3050.21757 0.11605 0.11353 0.089422 0.060288 0.058988 0.055768 0.051554 0.047271 0.044506
435.09218780.8045228937199 336 1 343 205 370 348 218 2100.32567 0.14833 0.116 0.057921 0.0518 0.03453 0.02997 0.029361 0.010943
437.10783791.016269645202 351 211 200 337 347 2190.69493 0.18503 0.058876 0.055171 0.012336 0.0080478 0.0018801
447.09218781.005132706261 27 28 26 25 359 9 13 12 14 4 100.31677 0.21298 0.17262 0.16879 0.13136 0.0019172 0.00019823 0.00013392 0.0001339 0.00010694 8.9974e-05 3.5294e-05
465.102752076121.005132706
Fragments Generated
StructureIDMassSMILES
Structure0465.1027525O=c1c(OC2OC(C[OH2+])C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
Structure1435.0921878OC1=COC(OC2=C(O)C3=C(O)C=C([OH2+])C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C1O
Structure2433.0765378OC1=COC(OC2=C(O)C3=C(O)C=C([OH2+])C=C3OC2C2=CC(O)=C(O)C=C2)C(O)=C1O
Structure3303.0499291O=C1C=CC(C2OC3=CC([OH2+])=CC(O)=C3C(=O)C2O)=CC1=O
Structure4447.0921878C=C1OC(OC2=C(O)C3=C(O)C=C([OH2+])C=C3OC2C2=CC(O)=C(O)C=C2)C(O)C(O)=C1O
Structure5285.0393644O=C1C=CC(C2=CC(=O)C3=C(O)C=C([OH2+])C=C3O2)=CC1=O
Structure6287.0550145O=C1C=CC(C2CC(=O)C3=C(O)C=C([OH2+])C=C3O2)=CC1=O
Structure7301.034279O=C1C=CC(C2=C(O)C(=O)C3=C(O)C=C([OH2+])C=C3O2)=CC1=O
Structure8147.0651853C=C1OCC(O)C(O)C1[OH2+]
Structure9447.0921878C#CC(O)=C(O)C(O)C(O)OC1=C(O)C2=C(O)C=C([OH2+])C=C2OC1C1=CC(O)=C(O)C=C1
No Image10447.0921878C=C(O)C(O)=C(O)C(O)=COC1=C(O)C2=C(O)C=C([OH2+])C=C2OC1C1=CC(O)=C(O)C=C1
Structure11429.0816232C#CC(O)=C(O)C(O)=COC1=C(O)C2=C(O)C=C([OH2+])C=C2OC1C1=CC(O)=C(O)C=C1
No Image12447.0921878C=C(OCOC1=C(O)C2=C(O)C=C([OH2+])C=C2OC1C1=CC(O)=C(O)C=C1)C(O)=C(O)C=O
No Image13447.0921878C=C(OC(CO)OC1=C(O)C2=C(O)C=C([OH2+])C=C2OC1C1=CC(O)=C(O)C=C1)C(O)=C=O
No Image14447.0921878C=C(C=O)OC(OC1=C(O)C2=C(O)C=C([OH2+])C=C2OC1C1=CC(O)=C(O)C=C1)C(O)=CO
Structure15391.0659731O=C1C=CC(C2OC3=CC([OH2+])=CC(O)=C3C(O)=C2OC(O)C(O)=CO)=CC1=O
Structure16357.0816232OC1=CC(O)=C2C(=C1)OCC(OC1OC(=C=[OH+])C(O)C(O)C1O)C2O
Structure17353.050323O=C1C2=C(O)C=C(O)C=C2OCC1OC1OC(=C=[OH+])C(O)=C(O)C1O
Structure18349.0190229O=C1C(OC2=C(O)C(O)=C(O)C(=C=[OH+])O2)=COC2=CC(O)=CC(O)=C12
Structure19111.0440559OC1C=CC=CC1=[OH+]
No Image20111.0440559C=C=C(O)C([OH2+])=C=C
Structure21111.0440559C=C=C=C=C([OH2+])CO
Structure2253.03857658C#[CH+]C=C
Structure23111.0440559OCC=C=C=C=C[OH2+]
Structure24113.0597059OC1C=CC=CC1[OH2+]
Structure25447.0921878OC1=C(O)C=C(C2OC3=CC=CC(O)=C3C(O)C2OC2OC(=C=[OH+])C(O)=C(O)C2O)C=C1
Structure26447.0921878OC1=CC=CC(C2OC3=CC(O)=CC(O)=C3C(O)C2OC2OC(=C=[OH+])C(O)=C(O)C2O)=C1
Structure27447.0921878OC1=CC(O)=C2CC(OC3OC(=C=[OH+])C(O)=C(O)C3O)C(C3=CC(O)=C(O)C=C3)OC2=C1
Structure28447.0921878OC1=CC(O)=C2C(=C1)OC(C1=CC(O)=C(O)C=C1)C(OC1OC(=C=[OH+])C(O)=CC1O)C2O
Structure29181.0706646OC1OC(C[OH2+])C(O)C(O)C1O
Structure30181.0706646OCC(O)C(O)C(O)C(O)=C[OH2+]
No Image31285.0393644O=C=C=C=C(C=C=O)C1C=C(O)C2=C(O)C=C([OH2+])C=C2O1
No Image32285.0393644C=C=C(C=C(O)C#[O+])C1=CC(=O)C2=C(O)C=C(O)C=C2O1
Structure33227.0338851[C+]#CC(=C)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
Structure34257.0444498C#CC(=C=C=O)C1CC(=O)C2=C(O)C=C([OH2+])C=C2O1
Structure35179.0338851O=C1C=COC2=CC([OH2+])=CC(O)=C12
Structure36269.0444498O=C1C=C(C2=CC(=O)C3=C(O)C=CC=C3O2)C=CC1=[OH+]
Structure37269.0444498O=C1C=CC(C2=CC(=O)C3=CC=C([OH2+])C=C3O2)=CC1=O
No Image38287.0550145O=C=C=C=C(C=C=O)C1CC(O)C2=C(O)C=C([OH2+])C=C2O1
No Image39287.0550145C=C=C(C=C(O)C#[O+])C1C=C(O)C2=C(O)C=C(O)C=C2O1
Structure40287.0550145C=C(OC1=CC(O)=CC(O)=C1C#[O+])C1=CC(O)=C(O)C=C1
Structure41289.0706646O=C1C=CC(C2CC(O)C3=C(O)C=C([OH2+])C=C3O2)=CC1=O
Structure42291.0863146O=C1C=CC(C2CC(O)C3C(=CC([OH2+])=CC3O)O2)=CC1=O
Structure43293.1019647O=C1C=CC(C2CC(O)C3C(=CC([OH2+])=CC3O)O2)=CC1O
Structure44309.0968793O=C1C=CC(C2OC3=CC([OH2+])=CC(O)C3C(O)C2O)=CC1O
Structure45307.0812292O=C1C=CC(C2OC3=CC([OH2+])=CC(O)C3C(O)C2O)=CC1=O
Structure46305.0655792O=C1C=CC(C2OC3=CC([OH2+])=CC(O)=C3C(O)C2O)=CC1=O
Structure47195.0287997O=C1C(O)=COC2=CC([OH2+])=CC(O)=C12
Structure48109.0284058O=C1C=CC=CC1=[OH+]
Structure49285.0393644O=C1C=C(C2=C(O)C(=O)C3=C(O)C=CC=C3O2)C=CC1=[OH+]
Structure50285.0393644O=C1C=CC(=C2OC3=CC([OH2+])=CC(O)=C3C(=O)C2=O)C=C1
Structure51285.0393644O=C1C=CC(C2=C(O)C(=O)C3=CC=C([OH2+])C=C3O2)=CC1=O
Structure52285.0393644O=C1C=CC(C2=C(O)C=C3C(=O)C=C([OH2+])C=C3O2)=CC1=O
No Image53303.0499291C=C=C(O)C(O)=C=C=C1OC2=CC([OH2+])=CC(O)=C2C(O)=C1O
Structure54207.0287997C=C1OC2=CC([OH2+])=CC(O)=C2C(=O)C1=O
Structure55219.0287997C#CC1=C(O)C(=O)C2=C(O)C=C([OH2+])C=C2O1
Structure56249.0393644O=C=C=CC1OC2=CC([OH2+])=CC(O)=C2C(=O)C1O
Structure57247.0237144O=C=C=CC1=C(O)C(=O)C2=C(O)C=C([OH2+])C=C2O1
No Image58303.0499291C=C(O)C(O)=C=C=C=C1OC2=CC([OH2+])=CC(O)=C2C(O)=C1O
Structure59205.0131497[CH+]=C1OC2=CC(O)=CC(O)=C2C(=O)C1=O
Structure60231.0287997C#CC=C1OC2=CC([OH2+])=CC(O)=C2C(=O)C1=O
Structure61233.0444498C#CC=C1OC2=CC([OH2+])=CC(O)=C2C(=O)C1O
Structure62259.0237144O=CC#CC=C1OC2=CC([OH2+])=CC(O)=C2C(=O)C1=O
No Image63303.0499291CC(=C=C=C(O)C#[O+])C1OC2=CC(O)=CC(O)=C2C(O)=C1O
Structure64233.0444498[CH+]=C(C)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure65221.0444498C#CC1OC2=CC([OH2+])=CC(O)=C2C(=O)C1O
Structure66217.0131497[C+]#CC1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure67243.0287997[C+]#CC(=C)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure68245.0444498C#CC(=C)C1=C(O)C(=O)C2=C(O)C=C([OH2+])C=C2O1
Structure69247.0600999C#CC(=C)C1OC2=CC([OH2+])=CC(O)=C2C(=O)C1O
Structure70271.0237144C=C(C#CC#[O+])C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure71273.0393644C=C(C#CC=O)C1=C(O)C(=O)C2=C(O)C=C([OH2+])C=C2O1
Structure72275.0550145C=C(C#CC=O)C1OC2=CC([OH2+])=CC(O)=C2C(=O)C1O
No Image73303.0499291O=C=C=C=C(C=C=O)C1OC2=CC([OH2+])=CC(O)=C2C(O)C1O
Structure74259.0237144[CH+]=C(C#CO)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure75261.0393644C=C(C#CO)C1=C(O)C(=O)C2=C(O)C=C([OH2+])C=C2O1
Structure76275.0550145C#CC(=C=C=O)C1OC2=CC([OH2+])=CC(O)=C2C(O)C1O
Structure77257.0080643O=C1C(=O)C2=C(O)C=C(O)C=C2OC1=CC#CC#[O+]
No Image78303.0499291C=C=C(C=C(O)C#[O+])C1OC2=CC(O)=CC(O)=C2C(O)=C1O
Structure79273.0393644C#CC(=C=C=O)C1OC2=CC([OH2+])=CC(O)=C2C(O)=C1O
Structure80271.0237144[C+]#CC(=C=C=O)C1OC2=CC(O)=CC(O)=C2C(O)=C1O
Structure81301.034279C#CC(=C=C(O)C#[O+])C1OC2=CC(O)=CC(O)=C2C(O)=C1O
No Image82303.0499291C=C([OH2+])C=C1OC(C2=CC(=O)C(=O)C=C2)C(O)=C(O)C1=C=O
Structure83259.0237144C=C1OC(C2=CC(=O)C(=[OH+])C=C2)=C(O)C(=O)C1=C=O
Structure84261.0393644C=C1OC(C2=CC(=O)C(=[OH+])C=C2)C(O)C(=O)C1=C=O
Structure85245.0080643O=C1C=CC(C2=C(O)C(=O)C(C#[O+])=CO2)=CC1=O
Structure86275.0550145C=C([OH2+])C=C1C=C(O)C(O)=C(C2=CC(=O)C(=O)C=C2)O1
Structure87273.0393644[CH+]=C(O)C=C1C=C(O)C(O)=C(C2=CC(=O)C(=O)C=C2)O1
No Image88303.0499291O=C=C=C([OH2+])C=C1C=C(O)C(O)=C(C2=CC(O)=C(O)C=C2)O1
Structure89261.0393644O=C1C=CC(C2OC(C=C=[OH+])=CC(=O)C2O)=CC1=O
Structure90259.0237144O=C1C=CC(C2=C(O)C(=O)C=C(C=C=[OH+])O2)=CC1=O
Structure91257.0080643O=C=[C+]C1=CC(=O)C(O)=C(C2=CC(=O)C(=O)C=C2)O1
Structure92231.0287997[CH+]=C1C=C(O)C(O)=C(C2=CC(=O)C(=O)C=C2)O1
Structure93233.0444498C=C1C=C(O)C(O)=C(C2=CC(=O)C(=[OH+])C=C2)O1
Structure94235.0600999C=C1C=C(O)C(O)C(C2=CC(=O)C(=[OH+])C=C2)O1
Structure95219.0287997O=C1C=C(C2=C(O)C(=O)C=CO2)C=CC1=[OH+]
No Image96303.0499291CC([OH2+])=C=C(O)C1=COC(C2=CC(=O)C(=O)C=C2)=C(O)C1=O
Structure9785.02840582CC([OH2+])=C=C=O
No Image98303.0499291C=C1OC(C2=CC(O)=C(O)C=C2)=C(O)C(O)=C1C(O)=C=C=[OH+]
Structure99273.0393644[CH+]=C(O)C1=C(O)C(O)=C(C2=CC(=O)C(=O)C=C2)OC1=C
...
There are over 100 fragments, download the results to view the full list.