ACCESSION: MSBNK-Eawag-EQ00351103
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3511
CH$NAME: Butralin
CH$NAME: N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H21N3O4
CH$EXACT_MASS: 295.1532062
CH$SMILES: CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
CH$IUPAC: InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
CH$LINK: CAS 12676-07-2
CH$LINK: CHEBI 81847
CH$LINK: KEGG C18582
CH$LINK: PUBCHEM CID:36565
CH$LINK: INCHIKEY SPNQRCTZKIBOAX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33600
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-323
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.802 min
MS$FOCUSED_ION: BASE_PEAK 296.1602
MS$FOCUSED_ION: PRECURSOR_M/Z 296.1605
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00dl-1090000000-9af2e0968a5397a5c45a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 -0.37
  132.0807 C9H10N+ 1 132.0808 -0.89
  159.092 C10H11N2+ 1 159.0917 2.27
  161.0707 C9H9N2O+ 1 161.0709 -1.27
  205.0842 C10H11N3O2+ 1 205.0846 -1.71
  208.0718 C9H10N3O3+ 1 208.0717 0.43
  222.0872 C10H12N3O3+ 1 222.0873 -0.38
  223.0952 C10H13N3O3+ 1 223.0951 0.32
  240.0978 C10H14N3O4+ 1 240.0979 -0.35
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0699 2904695.5 350
  132.0807 219495.2 26
  159.092 286145.5 34
  161.0707 304829.8 36
  205.0842 137385.1 16
  208.0718 252957.8 30
  222.0872 8286168 999
  223.0952 1182345.6 142
  240.0978 7305268 880
//
