ACCESSION: MSBNK-Antwerp_Univ-METOX_P101135_9EE2
RECORD_TITLE: O-SUCCINYL-HOMOSERINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+
DATE: 2021.12.13
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 1011

CH$NAME: O-SUCCINYL-HOMOSERINE
CH$NAME: Homoserine, O-succinyl-
CH$NAME: 2-amino-4-(3-carboxypropanoyloxy)butanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₈H₁₃NO₆
CH$EXACT_MASS: 219.0743
CH$SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N
CH$IUPAC: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)
CH$LINK: CAS 1492-23-5
CH$LINK: CHEBI 181442
CH$LINK: PUBCHEM CID:954
CH$LINK: INCHIKEY GNISQJGXJIDKDJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 929

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-987
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 242.0635
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 108950
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$SPLASH: splash10-0f6x-1900000000-b98f81b0efa94f104f60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0335 C2H4N+ 1 42.0338 -7.45
  55.0757 CH11O2+ 1 55.0754 6.1
  81.0689 C6H9+ 1 81.0699 -11.92
  86.0935 C2H14O3+ 1 86.0937 -3.17
  87.0821 C5H11O+ 1 87.0804 18.92
  100.1126 C6H14N+ 1 100.1121 5.51
  111.9945 C8O+ 1 111.9944 1.6
  113.0022 C8HO+ 1 113.0022 0.08
  123.0469 C7H7O2+ 1 123.0441 22.9
  124.0376 C3H8O5+ 2 124.0366 8.01
  141.0092 C5H3NO4+ 1 141.0057 24.85
  142.0473 C3H10O6+ 2 142.0472 0.93
  162.051 C6H10O5+ 1 162.0523 -7.66
  198.044 C8H8NO5+ 1 198.0397 21.82
  201.0665 C8H11NO5+ 1 201.0632 16.38
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.0335 61.6 192
  55.0757 6.1 18
  81.0689 72.6 226
  86.0935 64.1 200
  87.0821 9 28
  100.1126 320.1 999
  111.9945 20.4 63
  113.0022 10 31
  123.0469 8 25
  124.0376 143.6 448
  141.0092 61.1 190
  142.0473 279.7 872
  162.051 52.3 163
  198.044 72.5 226
  201.0665 5 15
//