ACCESSION: MSBNK-BAFG-CSL2311092116
RECORD_TITLE: 4-Acetamidophenyl D-glucopyranosiduronic acid; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 4-Acetamidophenyl D-glucopyranosiduronic acid
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C₁₄H₁₇NO₈
CH$EXACT_MASS: 327.0954
CH$SMILES: O=C(Nc2ccc(OC1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)cc2)C
CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14?/m0/s1
CH$LINK: CAS 16110-10-4
CH$LINK: INCHIKEY IPROLSVTVHAQLE-ZAOAHOKWSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.58 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 326.0881
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0udi-3900000000-94530ec3db3e2da6c8da
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0164 2.1 82
  71.0143 2.2 86
  85.0302 4.9 192
  87.0096 1.8 70
  95.0148 1.7 66
  99.0085 2.2 86
  107.0375 10.7 420
  113.0254 4.4 173
  117.0189 1.9 74
  150.0567 25.4 999
//