ACCESSION: MSBNK-BAFG-CSL23111010752
RECORD_TITLE: 3,3`-Dinitrobisphenol A; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0frj-2900000000-0668b1f384953ed8b2c6
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  42.0025 0.9 116
  45.0021 0.9 116
  45.9966 7.7 999
  46.0127 0.5 64
  65.0055 0.9 116
  88.0321 0.4 51
  89.0382 0.7 90
  91.02 0.5 64
  108.0219 1.2 155
  113.0401 1.4 181
  117.0355 1.2 155
  125.0407 2.2 285
  126.0466 0.5 64
  132.0218 0.4 51
  137.0409 5 648
  138.0471 6.6 856
  139.055 1.3 168
  141.0334 0.6 77
  143.0497 1.2 155
  151.0554 7.1 921
  152.0628 1.2 155
  154.0423 1.4 181
  164.0519 0.5 64
  166.0423 0.9 116
  167.0505 7.6 986
  168.0536 0.8 103
  179.0485 1.5 194
  180.0569 1.1 142
  182.0366 1.3 168
  192.042 0.5 64
  195.0439 1.6 207
  209.0495 0.7 90
  212.0367 2 259
  226.0487 0.6 77
//