ACCESSION: MSBNK-Eawag-EQ00351107
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-00lr-5900000000-b9eb3d1ccf36920b2518
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.78
  53.0387 C4H5+ 1 53.0386 2.64
  57.0697 C4H9+ 1 57.0699 -2.24
  63.023 C5H3+ 1 63.0229 1.75
  65.0385 C5H5+ 1 65.0386 -0.56
  78.0466 C6H6+ 1 78.0464 1.95
  79.0542 C6H7+ 1 79.0542 -0.04
  80.0496 C5H6N+ 1 80.0495 2.05
  81.07 C6H9+ 1 81.0699 1.76
  89.0386 C7H5+ 1 89.0386 0.31
  91.0541 C7H7+ 1 91.0542 -1.09
  92.0494 C6H6N+ 1 92.0495 -0.34
  93.0575 C6H7N+ 1 93.0573 1.82
  95.0492 C6H7O+ 1 95.0491 0.29
  103.0543 C8H7+ 1 103.0542 0.97
  104.0494 C7H6N+ 1 104.0495 -0.82
  105.0446 C6H5N2+ 1 105.0447 -1.07
  105.07 C8H9+ 1 105.0699 1.42
  115.0542 C9H7+ 1 115.0542 -0.37
  116.0494 C8H6N+ 1 116.0495 -0.47
  117.0574 C8H7N+ 1 117.0573 0.44
  130.0653 C9H8N+ 1 130.0651 1.17
  132.0807 C9H10N+ 1 132.0808 -0.55
  142.0528 C9H6N2+ 1 142.0525 1.94
  178.0737 C9H10N2O2+ 1 178.0737 0.02
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  51.023 92577 52
  53.0387 206265.9 116
  57.0697 330572.2 186
  63.023 170722.9 96
  65.0385 280633.7 158
  78.0466 76465.2 43
  79.0542 465145.7 262
  80.0496 92578.9 52
  81.07 72742.3 41
  89.0386 229675.7 129
  91.0541 358515.4 202
  92.0494 56505.8 31
  93.0575 112451.4 63
  95.0492 330514.4 186
  103.0543 369124.9 208
  104.0494 215484.3 121
  105.0446 235276.2 132
  105.07 120823 68
  115.0542 258519.4 145
  116.0494 278028 156
  117.0574 725094.7 409
  130.0653 297993.1 168
  132.0807 1770124.1 999
  142.0528 81144.8 45
  178.0737 85840.5 48
//
