ACCESSION: MSBNK-EPA-ENTACT_AGILENT000846
RECORD_TITLE: 2,6-Di-tert-butyl-4-nitrophenol; ESI-QTOF; MS2; CE: 40; [M-H]-
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 2,6-Di-tert-butyl-4-nitrophenol
CH$NAME: DTXSID4021559
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₂₁NO₃
CH$EXACT_MASS: 251.1521435442
CH$SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+]([O-])=O
CH$IUPAC: InChI=1S/C14H21NO3/c1-13(2,3)10-7-9(15(17)18)8-11(12(10)16)14(4,5)6/h7-8,16H,1-6H3
CH$LINK: CAS 728-40-5
CH$LINK: INCHIKEY FCGKUUOTWLWJHE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:69765

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: PRECURSOR_M/Z 250.1448670925
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-000t-4190000000-d2c9cb955c1c5b6bde6e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  45.993452 88.712652 886
  46.029837 1.559232 15
  148.052978 17.384009 173
  164.084278 1.164738 11
  177.128489 1.19003 11
  188.120664 4.467369 44
  189.092103 1.310507 13
  189.128489 1.145282 11
  190.099928 1.178772 11
  204.066617 1.055145 10
  204.115578 3.703227 36
  205.074442 1.413831 14
  205.123403 14.713742 146
  218.082267 2.164401 21
  219.090092 3.856192 38
  220.097917 14.96554 149
  220.146878 2.688936 26
  234.113567 100.000002 999
  235.121392 4.782803 47
  250.144867 30.62254 305
//