ACCESSION: MSBNK-BAFG-CSL23111010753
RECORD_TITLE: 3,3`-Dinitrobisphenol A; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-000j-4900000000-f4903734f334024bd7fd
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  42.0017 0.5 67
  45.0018 1.1 148
  45.9967 7.4 999
  65.0051 0.8 108
  89.0403 0.4 54
  91.0196 0.6 80
  108.0216 0.9 121
  113.0384 1.3 175
  117.0359 0.8 108
  125.0412 1.8 242
  137.041 6.3 850
  138.0477 2.3 310
  139.0564 0.9 121
  143.053 0.8 108
  151.0567 2.6 351
  164.0575 0.5 67
  167.0495 3.7 499
  179.0492 0.4 54
  195.0509 0.5 67
//
