annotate test-data/ML006801.txt @ 9:8dac4cef0a22 draft default tip

"planemo upload for repository https://github.com/computational-metabolomics/sirius_csifingerid_galaxy commit c2fc3de462ef4bd1a225c41624b094c3b5874736"

ACCESSION: ML004801
RECORD_TITLE: L-thialysine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 48
CH$NAME: L-thialysine
CH$NAME: (2R)-2-amino-3-(2-aminoethylsulfanyl)propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H12N2O2S
CH$EXACT_MASS: 164.0619
CH$SMILES: NCCSC[C@H](N)C(=O)O
CH$IUPAC: InChI=1S/C5H12N2O2S/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CHEBI 497734
CH$LINK: PUBCHEM CID:99558
CH$LINK: INCHIKEY GHSJKUNUIHUPDF-BYPYZUCNSA-N
CH$LINK: CHEMSPIDER 89945
AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.2 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid
MS$FOCUSED_ION: BASE_PEAK 165.069
MS$FOCUSED_ION: PRECURSOR_M/Z 165.0692
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0
PK$SPLASH: splash10-00di-0900000000-99e0ec9e6034dff32dc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  76.0215 C2H6NS+ 1 76.0215 -1.27
  88.0392 C3H6NO2+ 1 88.0393 -1.19
  92.0162 C2H6NOS+ 1 92.0165 -2.73
  102.037 C4H8NS+ 1 102.0372 -1.93
  109.0271 C4H3N3O+ 1 109.0271 0.61
  120.0112 C3H6NO2S+ 1 120.0114 -1.8
  148.0424 C5H10NO2S+ 1 148.0427 -1.8
  165.0699 C5H13N2O2S+ 1 165.0692 4.09
  174.0753 C5H10N4O3+ 1 174.0747 3.5
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  76.0215 18351.9 16
  88.0392 41980.6 36
  92.0162 9969.8 8
  102.037 24583.1 21
  109.0271 1331.3 1
  120.0112 1140642.2 999
  148.0424 40689.7 35
  165.0699 12929.9 11
  174.0753 1548.6 1
//