ACCESSION: MSBNK-Eawag-EQ00351108
RECORD_TITLE: Butralin; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-014i-9600000000-cbb6bcfa97862edd73b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.3
  52.0183 C3H2N+ 1 52.0182 2.42
  53.0385 C4H5+ 1 53.0386 -2.11
  57.07 C4H9+ 1 57.0699 1.97
  63.023 C5H3+ 1 63.0229 1.02
  65.0386 C5H5+ 1 65.0386 -0.21
  66.0466 C5H6+ 1 66.0464 2.26
  77.0385 C6H5+ 1 77.0386 -1.35
  79.0542 C6H7+ 1 79.0542 0.05
  89.0386 C7H5+ 1 89.0386 -0.21
  90.0465 C7H6+ 1 90.0464 0.71
  91.0542 C7H7+ 1 91.0542 0.08
  92.0496 C6H6N+ 1 92.0495 1.07
  95.0491 C6H7O+ 1 95.0491 -0.43
  103.0543 C8H7+ 1 103.0542 0.68
  104.0497 C7H6N+ 1 104.0495 1.74
  105.0448 C6H5N2+ 1 105.0447 0.6
  115.0543 C9H7+ 1 115.0542 0.5
  117.0574 C8H7N+ 1 117.0573 0.51
  130.0651 C9H8N+ 1 130.0651 0.12
  132.0809 C9H10N+ 1 132.0808 1.3
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  51.023 157657 169
  52.0183 47844.1 51
  53.0385 234462.4 251
  57.07 75877.6 81
  63.023 169504 182
  65.0386 368584.1 396
  66.0466 76515.5 82
  77.0385 241259.5 259
  79.0542 387802.8 416
  89.0386 409765.6 440
  90.0465 215005.1 231
  91.0542 400564 430
  92.0496 86778.8 93
  95.0491 498071.9 535
  103.0543 287559.5 308
  104.0497 155638.9 167
  105.0448 232185.4 249
  115.0543 314497.2 337
  117.0574 929740.2 999
  130.0651 193466 207
  132.0809 236529 254
//
