ACCESSION: MSBNK-Antwerp_Univ-METOX_P100802_FB57
RECORD_TITLE: HOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1008

CH$NAME: HOMOCYSTEINE
CH$NAME: DL-Homocysteine
CH$NAME: 2-amino-4-sulfanylbutanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₉NO₂S
CH$EXACT_MASS: 135.0354
CH$SMILES: C(CS)C(C(=O)O)N
CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
CH$LINK: CAS 454-29-5
CH$LINK: CHEBI 58065
CH$LINK: KEGG C05330
CH$LINK: PUBCHEM CID:778
CH$LINK: INCHIKEY FFFHZYDWPBMWHY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 757

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.255 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 242.2842
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0427
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24093
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 3.4.0

PK$SPLASH: splash10-052b-9000000000-cde428b799fc9df558c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.9795 CHS+ 1 44.9793 3.33
  46.9951 CH3S+ 1 46.995 3.09
  47.0486 C2H7O+ 1 47.0491 -12.5
  51.0226 C4H3+ 1 51.0229 -6.48
  56.0493 C3H6N+ 1 56.0495 -3.09
  68.9794 C3HS+ 1 68.9793 0.57
  69.0242 H7NOS+ 1 69.0243 -1.19
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  44.9795 212.2 325
  46.9951 652 999
  47.0486 60.6 92
  51.0226 117.1 179
  56.0493 648.2 993
  68.9794 71.1 108
  69.0242 5.4 8
//