ACCESSION: MSBNK-BAFG-CSL23111010757
RECORD_TITLE: 3,3`-Dinitrobisphenol A; LC-ESI-QTOF; MS2; 70 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$NAME: 3,3`-Dinitrobisphenol A
CH$COMPOUND_CLASS: Transformation_product
CH$FORMULA: C15H14N2O6
CH$EXACT_MASS: 318.0852
CH$SMILES: CC(C1=CC=C(O)C([N+]([O-])=O)=C1)(C2=CC([N+]([O-])=O)=C(O)C=C2)C
CH$IUPAC: InChI=1S/C15H14N2O6/c1-15(2,9-3-5-13(18)11(7-9)16(20)21)10-4-6-14(19)12(8-10)17(22)23/h3-8,18-19H,1-2H3
CH$LINK: CAS 5329-21-5
CH$LINK: INCHIKEY LISYARSNTHASDG-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 13.85 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 317.0779
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: splash10-01t9-0290000000-b634917b4f0c33e4c2ef
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  45.9962 7.3 53
  138.0481 8.1 59
  151.0549 8.9 65
  154.043 7.7 56
  167.0501 8.6 63
  168.0588 7.1 52
  179.0504 8.7 63
  180.058 8.3 60
  182.0379 15 109
  195.0456 8.1 59
  196.0535 19.3 141
  201.0437 8.3 60
  209.0487 22.4 164
  210.056 10.8 79
  212.0362 136.3 999
  213.0391 12.7 93
  226.0517 107.9 790
  227.058 39.8 291
//
