ACCESSION: MSBNK-Antwerp_Univ-METOX_P101101_FB57
RECORD_TITLE: O-SUCCINYL-HOMOSERINE; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-975
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$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 220.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 118424
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$SPLASH: splash10-0a4i-9000000000-b1fca37ae36a7f4fac90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0383 C3H5+ 1 41.0386 -5.62
  44.0494 C2H6N+ 1 44.0495 -2.06
  44.9975 CHO2+ 1 44.9971 9.65
  45.0343 C2H5O+ 1 45.0335 18.01
  46.0293 CH4NO+ 1 46.0287 11.97
  55.0177 C3H3O+ 1 55.0178 -2.63
  56.0497 C3H6N+ 1 56.0495 3.99
  57.0694 C4H9+ 1 57.0699 -7.69
  57.9926 CNO2+ 1 57.9924 4.89
  67.0527 C5H7+ 1 67.0542 -22.36
  73.028 C3H5O2+ 1 73.0284 -4.88
  83.9992 C7+ 1 83.9995 -2.56
  102.0498 CH10O5+ 1 102.0523 -24.02
  105.0635 H11NO5+ 1 105.0632 3.08
  119.032 C4H7O4+ 1 119.0339 -15.42
  120.0549 C8H8O+ 1 120.057 -17.34
  145.0734 C6H11NO3+ 2 145.0733 0.09
  152.0007 C6H2NO4+ 1 151.9978 18.7
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  41.0383 96 18
  44.0494 1246 240
  44.9975 521.2 100
  45.0343 856.1 165
  46.0293 77 14
  55.0177 1607.1 310
  56.0497 5165.4 999
  57.0694 106 20
  57.9926 6.4 1
  67.0527 149.9 28
  73.028 998 193
  83.9992 12.5 2
  102.0498 172.2 33
  105.0635 49.5 9
  119.032 24.3 4
  120.0549 431.5 83
  145.0734 104.3 20
  152.0007 12.1 2
//