APPENDIX 02 MassBank record example

A typical MassBank Record instance

Here we exemplarily show a native MassBank source entry. The core elements that our schema currently captures and hence can be queried for are the following:

ACCESSION
CH$NAME
CH$SMILES
AC$INSTRUMENT_TYPE
AC$MASS_SPECTROMETRY: MS_TYPE
AC$MASS_SPECTROMETRY: ION_MODE
PK$PEAK

ACCESSION: UF005001
RECORD_TITLE: Diphenylamine; ESI-ITFT; direct injection; MS2; CE: 25; CID; R=60000; [M+H]+
DATE: 2013.11.03
AUTHORS: Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2012, 2013 UFZ, Leipzig, Germany
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 50
CH$NAME: Diphenylamine
CH$NAME: N-Phenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H11N
CH$EXACT_MASS: 169.08915
CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC=C1
CH$IUPAC: InChI=1S/C12H11N/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10,13H
CH$LINK: CAS 122-39-4
CH$LINK: KEGG C11016
CH$LINK: PUBCHEM CID:11487
CH$LINK: INCHIKEY DMBHHRLKUKUOEG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 11003
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 0.7 min, 100/0 at 5.0 min, 90/10 at 10 min, 90/10 at 11 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0025
MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING:  
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.0.0 & 1.5.0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0491 C6H6N+ 1 92.0495 -4.08
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  92.0491 1608 999
//