ACCESSION: MSBNK-Eawag-EQ00351105
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0a4i-7940000000-4af9507142e33ad0f291
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.81
  57.0699 C4H9+ 1 57.0699 0.43
  59.0493 C3H7O+ 1 59.0491 2.44
  65.0385 C5H5+ 1 65.0386 -0.45
  79.0544 C6H7+ 1 79.0542 1.7
  80.0495 C5H6N+ 1 80.0495 0.81
  81.07 C6H9+ 1 81.0699 1.01
  91.0543 C7H7+ 1 91.0542 1.01
  93.0699 C7H9+ 1 93.0699 0.48
  94.0655 C6H8N+ 1 94.0651 3.45
  95.0493 C6H7O+ 1 95.0491 1.33
  103.0543 C8H7+ 1 103.0542 0.6
  104.0497 C7H6N+ 1 104.0495 2.11
  105.0449 C6H5N2+ 1 105.0447 1.77
  105.07 C8H9+ 1 105.0699 0.84
  108.0809 C7H10N+ 1 108.0808 0.93
  116.0496 C8H6N+ 1 116.0495 1.37
  118.0653 C8H8N+ 1 118.0651 1.34
  119.0607 C7H7N2+ 1 119.0604 2.37
  120.0809 C8H10N+ 1 120.0808 0.67
  130.0652 C9H8N+ 1 130.0651 0.71
  132.0685 C8H8N2+ 1 132.0682 2.02
  134.0605 C8H8NO+ 1 134.06 3.09
  143.0609 C9H7N2+ 1 143.0604 3.33
  149.0711 C8H9N2O+ 1 149.0709 1.1
  159.0917 C10H11N2+ 1 159.0917 0.07
  161.0706 C9H9N2O+ 1 161.0709 -1.93
  178.0735 C9H10N2O2+ 1 178.0737 -1.01
  190.0616 C9H8N3O2+ 2 190.0611 2.78
  208.0717 C9H10N3O3+ 1 208.0717 0.14
  222.087 C10H12N3O3+ 1 222.0873 -1.61
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  53.0385 59103.7 26
  57.0699 2199070.8 999
  59.0493 187633.1 85
  65.0385 57676.6 26
  79.0544 364700 165
  80.0495 104452.5 47
  81.07 74081 33
  91.0543 328498.5 149
  93.0699 112311.4 51
  94.0655 140669.7 63
  95.0493 140859.2 63
  103.0543 210944.6 95
  104.0497 191311.1 86
  105.0449 93562.4 42
  105.07 375642.9 170
  108.0809 108572.1 49
  116.0496 185336.8 84
  118.0653 230956.3 104
  119.0607 262597.8 119
  120.0809 101287.6 46
  130.0652 366859 166
  132.0685 163737.7 74
  134.0605 168202.6 76
  143.0609 144690.8 65
  149.0711 118460.4 53
  159.0917 331148.3 150
  161.0706 359838.5 163
  178.0735 717589.5 325
  190.0616 147947.2 67
  208.0717 1692604.4 768
  222.087 255745.3 116
//
