ACCESSION: MSBNK-Eawag-EQ00351106
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-0a7i-7900000000-f73a56908114013e02d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.35
  57.0699 C4H9+ 1 57.0699 -0.1
  59.0492 C3H7O+ 1 59.0491 0.96
  65.0388 C5H5+ 1 65.0386 3.89
  67.0544 C5H7+ 1 67.0542 3.06
  79.0542 C6H7+ 1 79.0542 -0.62
  80.0497 C5H6N+ 1 80.0495 3.2
  81.0701 C6H9+ 1 81.0699 2.23
  90.034 C6H4N+ 1 90.0338 1.67
  91.0419 C6H5N+ 1 91.0417 2.96
  91.054 C7H7+ 1 91.0542 -2.6
  92.0496 C6H6N+ 1 92.0495 1.48
  93.0698 C7H9+ 1 93.0699 -1.16
  94.0651 C6H8N+ 1 94.0651 0.21
  95.0491 C6H7O+ 1 95.0491 -0.83
  104.0494 C7H6N+ 1 104.0495 -0.97
  105.0698 C8H9+ 1 105.0699 -0.9
  106.0652 C7H8N+ 1 106.0651 1.01
  117.0576 C8H7N+ 1 117.0573 2.79
  118.0653 C8H8N+ 1 118.0651 1.66
  119.0604 C7H7N2+ 1 119.0604 0.39
  130.0651 C9H8N+ 1 130.0651 -0.12
  131.0732 C9H9N+ 1 131.073 1.53
  132.0806 C9H10N+ 1 132.0808 -1.24
  134.0601 C8H8NO+ 1 134.06 0.36
  142.0525 C9H6N2+ 1 142.0525 -0.53
  143.0607 C9H7N2+ 1 143.0604 2.59
  144.0681 C9H8N2+ 1 144.0682 -0.91
  144.081 C10H10N+ 1 144.0808 1.61
  159.092 C10H11N2+ 1 159.0917 1.99
  161.0708 C9H9N2O+ 1 161.0709 -1.08
  178.0737 C9H10N2O2+ 1 178.0737 0.37
  208.0714 C9H10N3O3+ 1 208.0717 -1.33
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  53.0386 86701.9 65
  57.0699 1319242.2 999
  59.0492 140001 106
  65.0388 141716.4 107
  67.0544 101564.1 76
  79.0542 405469.3 307
  80.0497 119225.8 90
  81.0701 123271.3 93
  90.034 72834.9 55
  91.0419 130549.5 98
  91.054 429134.1 324
  92.0496 158194.7 119
  93.0698 81354.6 61
  94.0651 129607.9 98
  95.0491 215456.5 163
  104.0494 211061.5 159
  105.0698 245771.5 186
  106.0652 185946.7 140
  117.0576 229306.6 173
  118.0653 196272.9 148
  119.0604 196947.4 149
  130.0651 373665.2 282
  131.0732 176270.7 133
  132.0806 1100010.8 832
  134.0601 98393 74
  142.0525 61628.2 46
  143.0607 120431 91
  144.0681 80568.1 61
  144.081 75819.1 57
  159.092 111418.1 84
  161.0708 95342.6 72
  178.0737 1055293.1 799
  208.0714 401713.8 304
//
