MassBank Record: LU031606

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4-Butyloxyaniline; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU031606
RECORD_TITLE: 4-Butyloxyaniline; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 316
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7139
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7135

CH$NAME: 4-Butyloxyaniline
CH$NAME: 4-butoxyaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C10H15NO
CH$EXACT_MASS: 165.1154
CH$SMILES: CCCCOC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3
CH$LINK: CAS 4344-55-2
CH$LINK: PUBCHEM CID:20352
CH$LINK: INCHIKEY UBRIHZOFEJHMIT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 19170

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.671 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 166.1226
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6655511.375
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 2.99.2

PK$SPLASH: splash10-014i-9200000000-26a5e6d48556c124636d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.76
  53.0386 C4H5+ 1 53.0386 -0.4
  55.0178 C3H3O+ 1 55.0178 -0.01
  55.0543 C4H7+ 1 55.0542 0.87
  57.0699 C4H9+ 1 57.0699 -0.06
  65.0385 C5H5+ 1 65.0386 -0.42
  67.0416 C4H5N+ 1 67.0417 -0.26
  67.0542 C5H7+ 1 67.0542 -0.3
  68.0495 C4H6N+ 1 68.0495 -0.09
  69.0335 C4H5O+ 1 69.0335 0.17
  79.0179 C5H3O+ 1 79.0178 0.51
  80.0495 C5H6N+ 1 80.0495 -0.26
  81.0573 C5H7N+ 1 81.0573 0.07
  82.0651 C5H8N+ 1 82.0651 0.05
  83.0491 C5H7O+ 1 83.0491 -0.02
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0335 C6H5O+ 1 93.0335 0.46
  93.0573 C6H7N+ 1 93.0573 0.15
  94.0653 C6H8N+ 1 94.0651 1.87
  108.0444 C6H6NO+ 1 108.0444 0.33
  109.0523 C6H7NO+ 1 109.0522 0.57
  110.0601 C6H8NO+ 1 110.06 0.26
  122.0597 C7H8NO+ 1 122.06 -2.76
  124.0759 C7H10NO+ 1 124.0757 1.35
  166.1224 C10H16NO+ 1 166.1226 -1.55
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0022 26674 10
  53.0386 4955.6 1
  55.0178 10595.3 4
  55.0543 24897.7 9
  57.0699 32397.9 12
  65.0385 2505257.5 999
  67.0416 83489.9 33
  67.0542 36983.5 14
  68.0495 6390 2
  69.0335 5974 2
  79.0179 3132.5 1
  80.0495 95753.3 38
  81.0573 89014.1 35
  82.0651 228454.4 91
  83.0491 14589.4 5
  92.0495 553974.6 220
  93.0335 255893.2 102
  93.0573 130399 51
  94.0653 3221.3 1
  108.0444 30257.4 12
  109.0523 275696.2 109
  110.0601 943060.6 376
  122.0597 4125.9 1
  124.0759 6578.1 2
  166.1224 5726.9 2
//