ACCESSION: MSBNK-BAFG-CSL2311109105
RECORD_TITLE: 3,5-Diacetamidobenzoic acid; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 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: splash10-0a4l-1910000000-ec063638097c9d6e0cb6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  43.0332 1 45
  66.044 0.6 27
  80.0549 6.2 280
  90.0397 0.5 22
  92.0533 10.1 456
  93.0603 0.7 31
  107.0625 22.1 999
  108.0462 5 226
  108.0716 1.2 54
  109.0309 0.9 40
  109.0774 15.9 718
  110.0618 0.7 31
  122.0609 0.4 18
  131.0634 0.5 22
  132.048 0.9 40
  135.0563 10.2 461
  136.0408 1.7 76
  148.0597 0.6 27
  149.0725 12.4 560
  150.0563 5.1 230
  153.0667 14.3 646
  154.042 0.4 18
  154.0529 0.5 22
  177.0675 15.4 696
  178.051 1.2 54
  191.0809 10.9 492
  195.0801 1.7 76
  219.0762 15.6 705
  237.0849 0.5 22
//
