Results

Spectrum Prediction Input Parameters:

Parent Compound Structure (InChi Format)InChI=1S/C21H20O12/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2
Parent Compound Mass464.09547607612
Spectra TypeESI
Ion ModePositive
Adduct Type[M+H]+
Probability Threshold0.001
StatusCompleted

Runtime Info:

0 [main] INFO net.sf.jnati.deploy.artefact.ConfigManager - Loading global configuration
12 [main] DEBUG net.sf.jnati.deploy.artefact.ConfigManager - Loading defaults: jar:file:/opt/msrb/msrb-fragmenter.jar!/META-INF/jnati/jnati.default-properties
14 [main] INFO net.sf.jnati.deploy.artefact.ConfigManager - Loading artefact configuration: jniinchi-1.03_1
17 [main] DEBUG net.sf.jnati.deploy.artefact.ConfigManager - Loading instance defaults: jar:file:/opt/msrb/msrb-fragmenter.jar!/META-INF/jnati/jnati.instance.default-properties
20 [main] INFO net.sf.jnati.deploy.repository.ClasspathRepository - Searching classpath for: jniinchi-1.03_1-LINUX-AMD64
23 [main] INFO net.sf.jnati.deploy.repository.LocalRepository - Searching local repository for: jniinchi-1.03_1-LINUX-AMD64
24 [main] DEBUG net.sf.jnati.deploy.repository.LocalRepository - Artefact path: /root/.jnati/repo/jniinchi/1.03_1/LINUX-AMD64
24 [main] INFO net.sf.jnati.deploy.repository.LocalRepository - Creating artefact: /root/.jnati/repo/jniinchi/1.03_1/LINUX-AMD64
26 [main] DEBUG net.sf.jnati.deploy.source.JarSource - Opening jar: /opt/msrb/msrb-fragmenter.jar
28 [main] INFO net.sf.jnati.deploy.artefact.ManifestReader - Reading manifest
165 [main] INFO net.sf.jnati.deploy.resolver.ArtefactResolver - Copying files to repository: /root/.jnati/repo/jniinchi/1.03_1/LINUX-AMD64
176 [main] INFO net.sf.jnati.deploy.NativeArtefactLocator - Artefact (jniinchi-1.03_1-LINUX-AMD64) location: /root/.jnati/repo/jniinchi/1.03_1/LINUX-AMD64
177 [main] DEBUG net.sf.jnati.deploy.NativeLibraryLoader - Loading library: /root/.jnati/repo/jniinchi/1.03_1/LINUX-AMD64/libJniInchi-1.03_1-LINUX-AMD64.so
STATUS REPORT = 1
Each specified adduct is covered for the class of FLAVONOL. Next Step: Predicting MS spectra for the following adduct types: [[M+H]+]
Saving spectrum to /root/output/output.txt_[M+H]+.log

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/c22-6-12(27)19-16(29)17(30)21(32-19)33-20-15(28)14-11(26)4-8(23)5-13(14)31-18(20)7-1-2-9(24)10(25)3-7/h1-5,12,16-17,19,21-27,29-30H,6H2
energy0
465.10275100.001
465.10275207612100.0
energy1
465.10275100.001
419.097273.011
391.102353.021
153.018233.031
465.102752076123.0
energy2
465.1027552.001
419.0972720.011
153.01823100.031
139.0389726.04 5[1, 1]
123.044056.061
68.997132.071
465.1027520761232.0
Fragments Generated
StructureIDMassSMILES
Structure0465.10275OC=1C=C(O)C2=C(OC(C=3C=CC(O)=C(O)C3)=C(OC4OC(C(O)CO)C(O)C4O)C2=[OH+])C1
Structure1419.09727OC=1C=C(O)C=2C(=[OH+])C(OC3OC(C(O)CO)C(O)C3O)=C(OC2C1)C4=C=CC=C4
Structure2391.10235OC1=CC=CC=2OC(C=3C=CC3)=C(OC4OC(C(O)CO)C(O)C4O)C(=[OH+])C12
Structure3153.01823OC=1C=C(O)C=2C(=[OH+])OC2C1
Structure4139.03897OC1=CC=C(C=[OH+])C(O)=C1
Structure5139.03897OC1=CC=C(C=[OH+])C(O)=C1
Structure6123.04405OC1=CC(=C)C=CC1=[OH+]
Structure768.99710O=C1O[C+]=C1