ACCESSION: MSBNK-BAFG-CSL2311109107
RECORD_TITLE: 3,5-Diacetamidobenzoic acid; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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: splash10-0kxv-0910000000-b5d33e04b1b7ad09af58
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  43.03 0.7 19
  80.0547 1.2 32
  92.0544 3.1 85
  107.0619 12.7 348
  108.0454 3.7 101
  109.032 1.2 32
  109.077 12.9 354
  110.0624 1.2 32
  132.0461 0.5 13
  135.0555 8.3 227
  136.0379 4.8 131
  148.0649 1.4 38
  149.0713 21.8 598
  150.054 7.6 208
  153.0654 28.3 776
  154.0494 1.5 41
  177.0652 36.4 999
  178.0486 3.3 90
  191.0815 28.6 784
  195.0761 3.6 98
  219.0759 34.2 938
  237.0886 0.4 10
//
