ACCESSION: MSBNK-Antwerp_Univ-METOX_P100101_FB57
RECORD_TITLE: Hippuric acid; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.23
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 1001

CH$NAME: Hippuric acid
CH$NAME: 2-benzamidoacetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₉H₉NO₃
CH$EXACT_MASS: 179.0582
CH$SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
CH$LINK: CAS 495-69-2
CH$LINK: CHEBI 18089
CH$LINK: KEGG C01586
CH$LINK: PUBCHEM CID:464
CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 451

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-991
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 922.0098
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 124631
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$SPLASH: splash10-004i-9000000000-362e65cf5c98afb242d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0163 C4H2+ 1 50.0151 23.24
  51.024 C4H3+ 1 51.0229 21.18
  75.0229 C6H3+ 1 75.0229 -0.79
  77.0394 C6H5+ 1 77.0386 10.43
  105.0337 C7H5O+ 1 105.0335 1.79
  120.08 C8H10N+ 1 120.0808 -6.58
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  50.0163 83.6 6
  51.024 3501 272
  75.0229 41.3 3
  77.0394 12853.9 999
  105.0337 650.2 50
  120.08 99.2 7
//