ACCESSION: MSBNK-MetaboLights-ML003051
RECORD_TITLE: cystathionine; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
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$EXACT_MASS: 222.0674
CH$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$LINK: KEGG C00542
CH$LINK: PUBCHEM CID:834
CH$LINK: INCHIKEY ILRYLPWNYFXEMH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 811
CH$LINK: COMPTOX DTXSID50861587

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 1.3 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 174.956
MS$FOCUSED_ION: PRECURSOR_M/Z 221.0602
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$SPLASH: splash10-00e9-0950000000-aef914921edff681eb75
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.0249 C3H4NO2- 1 86.0248 1.37
  100.0406 C4H6NO2- 1 100.0404 2.18
  120.0125 C3H6NO2S- 1 120.0125 0.47
  134.0282 C4H8NO2S- 1 134.0281 0.5
  148.955 C3HO5S- 1 148.955 0.02
  203.0495 C7H11N2O3S- 1 203.0496 -0.53
  221.0601 C7H13N2O4S- 1 221.0602 -0.05
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  86.0249 1576.5 34
  100.0406 74.1 1
  120.0125 28174.3 617
  134.0282 45601.9 999
  148.955 352.1 7
  203.0495 54.4 1
  221.0601 44748.3 980
//