ACCESSION: MSBNK-Antwerp_Univ-METOX_P100105_F638
RECORD_TITLE: Hippuric acid; 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 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$LINK: CHEMSPIDER 451
CH$LINK: COMPTOX DTXSID9046073

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-973
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min
AC$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 180.0655
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24960
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$SPLASH: splash10-0a4i-3900000000-605fe2949a966ee89398
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -3.15
  77.0378 C6H5+ 1 77.0386 -9.47
  105.0314 C7H5O+ 1 105.0335 -20.06
  107.0593 C3H9NO3+ 1 107.0577 14.89
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  51.0228 49.2 30
  77.0378 584.2 359
  105.0314 1622.3 999
  107.0593 6 3
//