Massbank library derived Mass2Motifs

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:

      Analysis_MassSpectrometer: mixture
      Collision_Energy: mixture
      Other_Information: Most reference data spectra were obtained from (almost) pure spectra as described in the MassBank paper and in the individual MassBank records from where the spectra were obtained.
      Sample_Type: Reference molecules
      Scientific_Name:
      Taxon_ID:
      Analysis_IonizationSource: electospray ionization
      Analysis_ChromatographyAndPhase: direct infusion (DI)
      Massive_ID:
      Paper_URL: https://onlinelibrary.wiley.com/doi/pdf/10.1002/jms.1777
      Analysis_Polarity: positive ionisation mode
Motif Annotation
mb_motif_41.m2m Loss indicative of [hexose-H20]
mb_motif_35.m2m Fragment ions indicative for alkylamine substructure C5H10N (in beer often pipecolic acid [pipecolate])
mb_motif_18.m2m CO loss - indicative for presence of ketone/aldehyde/lactone group (C=O)
mb_motif_8.m2m Fragments indicative for y-aminobutyric acid (amimobutyrate) substructure (MzCloud)
mb_motif_20.m2m Fragments indicative for cinnamic/hydroxycinnamic acid substructure
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.
mb_motif_33.m2m Fragment ions indicative for guanine (C5H5N5O) based substructure
mb_motif_36.m2m Fragments indicative for asparagine substructure (MzCloud) – prevalent in Beer 3
mb_motif_32.m2m Fragments indicative for ferulic acid based substructure (MzCloud)
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.
mb_motif_26.m2m Fragment ion indicative for the presence of a phosphate group (H4O4P)
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)
mb_motif_195.m2m Loss indicative for presence of amide functional group
mb_motif_39.m2m Fragments indicative adenine (C5H6N5) substructure
mb_motif_14.m2m Combination of small losses (i.e. NH3 and CH2O2)
mb_motif_40.m2m Loss indicative of [deoxyhexose-H2O]
mb_motif_10.m2m Loss of C3H6 - indicative for the presence of an isopropyl group
mb_motif_6.m2m Amine loss - Indicative for free NH2 group in fragmented molecule
mb_motif_27.m2m Loss indicative of carboxylic acid group with 1-carbon attached.
mb_motif_28.m2m Fragment ions indicative for C6H12NO substructure (in beer related to N-acetylputrescine - MzCloud)
mb_motif_9.m2m Loss of [hexose-H2O] – indication of hexose conjugation (for example glucose)
mb_motif_22.m2m Water loss - indicative of a free hydroxyl group – (in beer often seen in sugary structures)
mb_motif_19.m2m Fragments indicative for ethylphenol (i.e. resulting from Tyramine in beer) or the structurally related paramethylmethoxybenzene (MassBank) substructure
mb_motif_0.m2m nitrogen containing substructure [C5H12N] (in beer related to Leucine)
mb_motif_43.m2m Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud)
mb_motif_16.m2m Fragments indicative for quercetin/glycosylated quercetin substructure
mb_motif_11.m2m Atenolol related fragments and losses
mb_motif_37.m2m Fragments indicative for [phenylalanine-CHOOH] based substructure
mb_motif_23.m2m [Pentose (C5-sugar)-H2O] related loss – indicative for conjugated pentose sugar - EF fits
mb_motif_24.m2m Fragments indicative of a glycosylation – i.e. indicative for a sugar conjugation (in beer often related to glucose)
mb_motif_1.m2m Fragment of C5H10NO2 and loss of C5H9NO2 (in beer likely to be [proline-H2O] - indicative for conjugated proline)
mb_motif_21.m2m Fragments indicative adenine (C5H6N5) substructure
mb_motif_25.m2m Fragments indicative for histidine (C6H10N3O2) substructure (MzCloud)
mb_motif_38.m2m Fragments indicative for dihydroxylated benzene ring substructure (MzCloud) – C6H5O2 fragment corresponds to positively charged fragment with two hydroxyl groups.
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
mb_motif_31.m2m Imidazole group linked to a carboxylgroup through one CH2 group i.e. like in imidazole acetic acid
mb_motif_12.m2m Leucine related fragments and losses
mb_motif_150.m2m Loss of acetyl group (C2H2O) - indicative for presence of N/O acetylation
mb_motif_5.m2m Fragment ions indicative for N-acetylputrescine substructure (MzCloud)
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
mb_motif_30.m2m Fragment indicative for aromatic compounds related to methylbenzene substructure (C7H7 fragment)
mb_motif_7.m2m Aliphatic alkylamine (in beer: NH3 loss indicates free NH2 group coupled to aliphatic chain)
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.
mb_motif_3.m2m Small nitrogen containing fragment ion – often proline or ornithine derived – most abundant fragment in beer data
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?
mb_motif_42.m2m Fragments indicative for kaempferol/glycosylated kaempferol substructure