MassBank Record: LU031653

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4-Butyloxyaniline; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

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

ACCESSION: LU031653
RECORD_TITLE: 4-Butyloxyaniline; LC-ESI-QFT; MS2; CE: 45; 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 4782
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4778

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 17.540 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 367.2026
MS$FOCUSED_ION: PRECURSOR_M/Z 164.1081
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 794722.9882812
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$SPLASH: splash10-00dr-0900000000-5e943de94c9ba101b188
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0347 C6H5O- 1 93.0346 1.08
  107.0378 C6H5NO- 1 107.0377 1.34
  108.0455 C6H6NO- 1 108.0455 -0.13
  120.0454 C7H6NO- 1 120.0455 -0.37
  134.0612 C8H8NO- 1 134.0611 0.24
  135.069 C8H9NO- 1 135.069 0.27
  136.0768 C8H10NO- 1 136.0768 0.18
  164.108 C10H14NO- 1 164.1081 -0.24
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  93.0347 1707.3 6
  107.0378 2970.8 10
  108.0455 3359.4 12
  120.0454 269865.4 999
  134.0612 4683.7 17
  135.069 175306.2 648
  136.0768 27309.9 101
  164.108 124345.5 460
//