ACCESSION: MSBNK-BAFG-CSL23111010751
RECORD_TITLE: 3,3`-Dinitrobisphenol A; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0wms-1920000000-834734e9b23359265669
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  42.0007 1.8 115
  45.001 1.5 96
  45.9966 8.3 531
  65.0048 1.1 70
  108.0224 1.6 102
  113.0385 1.9 121
  125.0397 1.9 121
  126.0467 0.8 51
  132.0237 0.8 51
  137.0408 3.8 243
  138.0478 12.7 813
  139.0551 1.9 121
  143.0504 2.8 179
  151.0557 13.5 864
  152.0615 3.4 217
  153.0348 1.4 89
  153.0653 0.8 51
  154.0428 5.8 371
  164.0534 1.5 96
  166.0433 2.5 160
  167.0512 11.4 730
  168.0572 2.3 147
  179.0506 4.4 281
  180.056 2.1 134
  182.0375 5.5 352
  192.0443 1.2 76
  195.046 5.2 333
  196.0534 3.2 204
  209.0496 3.9 249
  210.0537 1.1 70
  212.0374 15.6 999
  213.0391 1.1 70
  226.0522 4.8 307
//
