ACCESSION: MSBNK-LCSB-LU062103
RECORD_TITLE: 4-Hexylaniline; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 621
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8664
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8661
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Hexylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₉N
CH$EXACT_MASS: 177.1517
CH$SMILES: CCCCCCC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H19N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-6,13H2,1H3
CH$LINK: CAS 33228-45-4
CH$LINK: PUBCHEM CID:36382
CH$LINK: INCHIKEY OVEMTTZEBOCJDV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 33438

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.558 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 178.159
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22289686.75
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$SPLASH: splash10-004i-2900000000-aa32ce34b0c245185318
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 0.03
  57.0699 C4H9+ 1 57.0699 -0.19
  85.1012 C6H13+ 1 85.1012 0.72
  90.0466 C7H6+ 1 90.0464 1.69
  91.0542 C7H7+ 1 91.0542 -0.15
  93.0573 C6H7N+ 1 93.0573 0.01
  94.0651 C6H8N+ 1 94.0651 0.19
  105.07 C8H9+ 1 105.0699 0.79
  106.0651 C7H8N+ 1 106.0651 -0.52
  107.0729 C7H9N+ 1 107.073 -0.41
  120.0806 C8H10N+ 1 120.0808 -1.41
  178.159 C12H20N+ 1 178.159 -0.09
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55.0542 23997.8 1
  57.0699 194155.5 15
  85.1012 19949.5 1
  90.0466 12885.2 1
  91.0542 524016.5 41
  93.0573 37003.8 2
  94.0651 2556224 204
  105.07 29371.1 2
  106.0651 56273.3 4
  107.0729 225541.8 18
  120.0806 18065.1 1
  178.159 12481460 999
//