ACCESSION: MSBNK-Antwerp_Univ-METOX_P101101_F638
RECORD_TITLE: O-SUCCINYL-HOMOSERINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-998
AC$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 220.0816
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 633121
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$SPLASH: splash10-0uk9-5910000000-10f7ab7315d43bb8ba76
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  44.0499 C2H6N+ 1 44.0495 8.65
  46.029 CH4NO+ 1 46.0287 5.66
  55.0189 C3H3O+ 1 55.0178 19.92
  56.0498 C3H6N+ 1 56.0495 5.84
  62.0611 C2H8NO+ 1 62.06 16.86
  73.0277 C3H5O2+ 1 73.0284 -9.56
  74.059 C3H8NO+ 2 74.06 -14.23
  79.0526 C6H7+ 1 79.0542 -20.41
  80.0253 C5H4O+ 1 80.0257 -4.58
  84.0449 C4H6NO+ 1 84.0444 6.66
  85.0265 C4H5O2+ 1 85.0284 -22.77
  98.0624 C5H8NO+ 1 98.06 24.55
  101.0236 C4H5O3+ 2 101.0233 2.68
  102.0543 C4H8NO2+ 2 102.055 -6.14
  104.0663 CH12O5+ 1 104.0679 -15.51
  120.0639 CH12O6+ 2 120.0628 8.8
  121.0698 CH13O6+ 1 121.0707 -7.19
  126.0535 C3H10O5+ 2 126.0523 9.96
  138.0541 C7H8NO2+ 2 138.055 -5.85
  174.0788 C7H12NO4+ 1 174.0761 15.88
  184.0573 C8H10NO4+ 1 184.0604 -16.91
  220.0796 C8H14NO6+ 1 220.0816 -9.09
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  44.0499 1065.6 34
  46.029 42 1
  55.0189 966.1 31
  56.0498 8662.8 280
  62.0611 179.6 5
  73.0277 1180.6 38
  74.059 12587.1 407
  79.0526 50 1
  80.0253 520.1 16
  84.0449 2260.8 73
  85.0265 288 9
  98.0624 207.2 6
  101.0236 4817.6 156
  102.0543 30829.6 999
  104.0663 39.9 1
  120.0639 9055.5 293
  121.0698 51.7 1
  126.0535 784.3 25
  138.0541 382.3 12
  174.0788 265 8
  184.0573 1033.6 33
  220.0796 9061 293
//