ACCESSION: MSBNK-Eawag-EQ00351104
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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$SPLASH: splash10-0ab9-4390000000-f56c89d97b243687f94f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.43
  104.0498 C7H6N+ 1 104.0495 3.28
  105.0699 C8H9+ 1 105.0699 0.11
  118.0651 C8H8N+ 1 118.0651 -0.08
  130.065 C9H8N+ 1 130.0651 -1.17
  132.0807 C9H10N+ 1 132.0808 -0.89
  134.0603 C8H8NO+ 1 134.06 1.73
  135.0556 C7H7N2O+ 1 135.0553 1.98
  149.0222 C6H3N3O2+ 1 149.022 1.28
  161.0706 C9H9N2O+ 1 161.0709 -2.12
  205.0844 C10H11N3O2+ 1 205.0846 -0.67
  208.0716 C9H10N3O3+ 1 208.0717 -0.15
  222.0874 C10H12N3O3+ 1 222.0873 0.38
  223.0954 C10H13N3O3+ 1 223.0951 0.93
  240.0979 C10H14N3O4+ 1 240.0979 0.1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0699 2150940.8 993
  104.0498 87194.7 40
  105.0699 199724.3 92
  118.0651 87361.8 40
  130.065 196395.8 90
  132.0807 349988.9 161
  134.0603 59686 27
  135.0556 89922.3 41
  149.0222 124225.9 57
  161.0706 394934.8 182
  205.0844 254817.7 117
  208.0716 1173275.4 541
  222.0874 2162955 999
  223.0954 670325.4 309
  240.0979 470276.6 217
//
