ACCESSION: MSBNK-BAFG-CSL2311109103
RECORD_TITLE: 3,5-Diacetamidobenzoic acid; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
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$NAME: 3,5-Diacetamidobenzoic acid
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C11H12N2O4
CH$EXACT_MASS: 236.0797
CH$SMILES: CC(=O)NC1=CC(=CC(=C1)C(=O)O)NC(=O)C
CH$IUPAC: InChI=1S/C11H12N2O4/c1-6(14)12-9-3-8(11(16)17)4-10(5-9)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)(H,16,17)
CH$LINK: CAS 7743-39-7
CH$LINK: INCHIKEY GEDTXYBZWNEYAB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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 5.221 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 237.087
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: splash10-0a4i-5900000000-e727f061d359605d82d4
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  43.0309 2.4 78
  65.0461 5.6 182
  66.0436 1.4 45
  67.0396 0.7 22
  77.0433 0.6 19
  80.0548 10.2 333
  82.07 0.6 19
  90.0394 0.8 26
  92.0533 18.5 603
  93.0615 1.4 45
  107.04 0.5 16
  107.0628 30.6 999
  108.0478 4.9 159
  108.0698 2.8 91
  109.0286 0.7 22
  109.0784 14.5 473
  131.0623 0.5 16
  132.0435 0.7 22
  135.0568 10.2 333
  136.0405 0.9 29
  148.0656 1 32
  149.0737 3.5 114
  150.0525 0.8 26
  153.0679 2.8 91
  177.0651 0.5 16
//
