Description: MS/MS spectra obtained from reference compounds and isolated molecules from diverse sources with a slight focus on plant related molecules - positive ionisation mode mass spectrometry on various instruments
Metadata:
| Motif | Annotation | |
|---|---|---|
| mb_motif_41.m2m | Loss indicative of [hexose-H20] | Resolver: mzspec:MOTIFDB::accession:151149 |
| mb_motif_35.m2m | Fragment ions indicative for alkylamine substructure C5H10N (in beer often pipecolic acid [pipecolate]) | Resolver: mzspec:MOTIFDB::accession:151150 |
| mb_motif_18.m2m | CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O) | Resolver: mzspec:MOTIFDB::accession:151151 |
| mb_motif_8.m2m | Fragments indicative for y-aminobutyric acid (amimobutyrate) substructure (MzCloud) | Resolver: mzspec:MOTIFDB::accession:151152 |
| mb_motif_20.m2m | Fragments indicative for cinnamic/hydroxycinnamic acid substructure | Resolver: mzspec:MOTIFDB::accession:151153 |
| mb_motif_34.m2m | Double water loss i.e. 2*H20 – Generic feature for metabolites containing several free OH groups attached to a aliphatic chain like sugars. | Resolver: mzspec:MOTIFDB::accession:151154 |
| mb_motif_33.m2m | Fragment ions indicative for guanine (C5H5N5O) based substructure | Resolver: mzspec:MOTIFDB::accession:151155 |
| mb_motif_36.m2m | Fragments indicative for asparagine substructure (MzCloud) – prevalent in Beer 3 | Resolver: mzspec:MOTIFDB::accession:151156 |
| mb_motif_32.m2m | Fragments indicative for ferulic acid based substructure (MzCloud) | Resolver: mzspec:MOTIFDB::accession:151157 |
| mb_motif_13.m2m | Alkyl aromatic substructure – indicative for aromatic ring with 2-carbon alkyl chain attached i.e. phenylethene fragment from ethylbenzene as a result of the fragmentation process. | Resolver: mzspec:MOTIFDB::accession:151158 |
| mb_motif_26.m2m | Fragment ion indicative for the presence of a phosphate group (H4O4P) | Resolver: mzspec:MOTIFDB::accession:151159 |
| mb_motif_15.m2m | Combined loss of H2O and CO – indicative for free carboxylic acid group (COOH) – generic substructure in amino acids and organic acids - this is the second of two motifs (see also motif_20) | Resolver: mzspec:MOTIFDB::accession:151160 |
| mb_motif_195.m2m | Loss indicative for presence of amide functional group | Resolver: mzspec:MOTIFDB::accession:151161 |
| mb_motif_39.m2m | Fragments indicative adenine (C5H6N5) substructure | Resolver: mzspec:MOTIFDB::accession:151162 |
| mb_motif_14.m2m | Combination of small losses (i.e. NH3 and CH2O2) | Resolver: mzspec:MOTIFDB::accession:151163 |
| mb_motif_40.m2m | Loss indicative of [deoxyhexose-H2O] | Resolver: mzspec:MOTIFDB::accession:151164 |
| mb_motif_10.m2m | Loss of C3H6 - indicative for the presence of an isopropyl group | Resolver: mzspec:MOTIFDB::accession:151165 |
| mb_motif_6.m2m | Amine loss - Indicative for free NH2 group in fragmented molecule | Resolver: mzspec:MOTIFDB::accession:151166 |
| mb_motif_27.m2m | Loss indicative of carboxylic acid group with 1-carbon attached. | Resolver: mzspec:MOTIFDB::accession:151167 |
| mb_motif_28.m2m | Fragment ions indicative for C6H12NO substructure (in beer related to N-acetylputrescine - MzCloud) | Resolver: mzspec:MOTIFDB::accession:151168 |
| mb_motif_9.m2m | Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose) | Resolver: mzspec:MOTIFDB::accession:151169 |
| mb_motif_22.m2m | Water loss - indicative of a free hydroxyl group – (in beer often seen in sugary structures) | Resolver: mzspec:MOTIFDB::accession:151170 |
| mb_motif_19.m2m | Fragments indicative for ethylphenol (i.e. resulting from Tyramine in beer) or the structurally related paramethylmethoxybenzene (MassBank) substructure | Resolver: mzspec:MOTIFDB::accession:151171 |
| mb_motif_0.m2m | nitrogen containing substructure [C5H12N] (in beer related to Leucine) | Resolver: mzspec:MOTIFDB::accession:151172 |
| mb_motif_43.m2m | Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud) | Resolver: mzspec:MOTIFDB::accession:151173 |
| mb_motif_16.m2m | Fragments indicative for quercetin/glycosylated quercetin substructure | Resolver: mzspec:MOTIFDB::accession:151174 |
| mb_motif_11.m2m | Atenolol related fragments and losses | Resolver: mzspec:MOTIFDB::accession:151175 |
| mb_motif_37.m2m | Fragments indicative for [phenylalanine-CHOOH] based substructure | Resolver: mzspec:MOTIFDB::accession:151176 |
| mb_motif_23.m2m | [Pentose (C5-sugar)-H2O] related loss – indicative for conjugated pentose sugar - EF fits | Resolver: mzspec:MOTIFDB::accession:151177 |
| mb_motif_24.m2m | Fragments indicative of a glycosylation – i.e. indicative for a sugar conjugation (in beer often related to glucose) | Resolver: mzspec:MOTIFDB::accession:151178 |
| mb_motif_1.m2m | Fragment of C5H10NO2 and loss of C5H9NO2 (in beer likely to be [proline-H2O] - indicative for conjugated proline) | Resolver: mzspec:MOTIFDB::accession:151179 |
| mb_motif_21.m2m | Fragments indicative adenine (C5H6N5) substructure | Resolver: mzspec:MOTIFDB::accession:151180 |
| mb_motif_25.m2m | Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud) | Resolver: mzspec:MOTIFDB::accession:151181 |
| mb_motif_38.m2m | Fragments indicative for dihydroxylated benzene ring substructure (MzCloud) – C6H5O2 fragment corresponds to positively charged fragment with two hydroxyl groups. | Resolver: mzspec:MOTIFDB::accession:151182 |
| mb_motif_4.m2m | Loss of methyl group – indicative for presence of methoxy [O-CH3] methylsulfyl [S-CH3] or methylgroup connected to aromatic ring system | Resolver: mzspec:MOTIFDB::accession:151183 |
| mb_motif_31.m2m | Imidazole group linked to a carboxylgroup through one CH2 group i.e. like in imidazole acetic acid | Resolver: mzspec:MOTIFDB::accession:151184 |
| mb_motif_12.m2m | Leucine related fragments and losses | Resolver: mzspec:MOTIFDB::accession:151185 |
| mb_motif_150.m2m | Loss of acetyl group (C2H2O) - indicative for presence of N/O acetylation | Resolver: mzspec:MOTIFDB::accession:151186 |
| mb_motif_5.m2m | Fragment ions indicative for N-acetylputrescine substructure (MzCloud) | Resolver: mzspec:MOTIFDB::accession:151187 |
| mb_motif_2.m2m | Combined loss of H2O and CO – indicative for free carboxylic acid group (COOH) – generic substructure in amino acids and organic acids | Resolver: mzspec:MOTIFDB::accession:151188 |
| mb_motif_30.m2m | Fragment indicative for aromatic compounds related to methylbenzene substructure (C7H7 fragment) | Resolver: mzspec:MOTIFDB::accession:151189 |
| mb_motif_7.m2m | Aliphatic alkylamine (in beer: NH3 loss indicates free NH2 group coupled to aliphatic chain) | Resolver: mzspec:MOTIFDB::accession:151190 |
| mb_motif_17.m2m | Fragment ions indicative for pyroglutamic acid (pyroglutamate) or glutamine (both in MzCloud) – structure can be formed from glutamic acid (glutamate) in the mass spectrometer as well. | Resolver: mzspec:MOTIFDB::accession:151191 |
| mb_motif_3.m2m | Small nitrogen containing fragment ion – often proline or ornithine derived – most abundant fragment in beer data | Resolver: mzspec:MOTIFDB::accession:151146 |
| mb_motif_29.m2m | Oxygen-rich losses and fragments also occurring in hexose spectra – related to M2M 211 (hexose [glucose] conjugatation) – possibly hydrated-hexose loss? | Resolver: mzspec:MOTIFDB::accession:151147 |
| mb_motif_42.m2m | Fragments indicative for kaempferol/glycosylated kaempferol substructure | Resolver: mzspec:MOTIFDB::accession:151148 |