MassBank Record: ML003001

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cystathionine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ML003001
RECORD_TITLE: cystathionine; 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 30

CH$NAME: Cystathionine
CH$NAME: 2-azaniumyl-4-(2-azaniumyl-2-carboxylatoethyl)sulfanylbutanoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H14N2O4S
CH$EXACT_MASS: 222.067399999999992132870829664170742034912109375
CH$SMILES: NC(CCSCC(N)C(=O)O)C(=O)O
CH$IUPAC: InChI=1S/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)
CH$LINK: CHEBI 17755
CH$LINK: CHEMSPIDER 811
CH$LINK: COMPTOX DTXSID50861587
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N
CH$LINK: KEGG C00542
CH$LINK: PUBCHEM CID:834

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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 223.0752
MS$FOCUSED_ION: PRECURSOR_M/Z 223.0747
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-001r-8900000000-ce04288db84d68a97dc8
PK$ANNOTATION: 88.0212 C3H6NS+ 1 88.0215 -3.37
  90.0369 C3H8NS+ 1 90.0372 -3.85
  102.0547 C4H8NO2+ 1 102.055 -2.89
  116.0288 C5H8OS+ 1 116.029 -1.96
  116.0488 H10N3O2S+ 1 116.0488 -0.47
  116.069 C3H8N4O+ 1 116.0693 -2.09
  116.0849 CH14N3OS+ 1 116.0852 -2.75
  116.1184 C5H14N3+ 1 116.1182 1.78
  134.0266 C4H8NO2S+ 1 134.027 -3.03
  136.0421 C4H10NO2S+ 1 136.0427 -4.23
  160.0414 C4H8N4OS+ 1 160.0413 0.67
  223.0737 C7H15N2O4S+ 1 223.0747 -4.37
  225.0424 C5H11N3O5S+ 1 225.0414 4.39
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  88.0212 2503515.8 953
  90.0369 10310.4 3
  102.0547 28297.7 10
  116.0288 3267.8 1
  116.0488 3726.7 1
  116.069 7364.6 2
  116.0849 5191.4 1
  116.1184 2636.4 1
  134.0266 2621917.2 999
  136.0421 6528.5 2
  160.0414 5471.3 2
  223.0737 10681.6 4
  225.0424 11942.9 4
//