ACCESSION: MSBNK-LCSB-LU062104
RECORD_TITLE: 4-Hexylaniline; LC-ESI-QFT; MS2; CE: 60; 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 8611
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8608
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 9431351.84375
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$SPLASH: splash10-002f-9700000000-f39b7278fecbe742b24c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.45
  53.0386 C4H5+ 1 53.0386 0.36
  55.0543 C4H7+ 1 55.0542 0.51
  57.0699 C4H9+ 1 57.0699 0.81
  65.0386 C5H5+ 1 65.0386 -0.37
  66.0464 C5H6+ 1 66.0464 0.61
  67.0542 C5H7+ 1 67.0542 -0.82
  69.0698 C5H9+ 1 69.0699 -0.55
  77.0384 C6H5+ 1 77.0386 -1.82
  79.0543 C6H7+ 1 79.0542 0.85
  85.1012 C6H13+ 1 85.1012 0.27
  89.0384 C7H5+ 1 89.0386 -2.08
  90.0464 C7H6+ 1 90.0464 0.42
  91.0543 C7H7+ 1 91.0542 0.52
  93.0573 C6H7N+ 1 93.0573 0.42
  94.0652 C6H8N+ 1 94.0651 0.51
  103.0541 C8H7+ 1 103.0542 -0.82
  104.062 C8H8+ 1 104.0621 -0.92
  105.0699 C8H9+ 1 105.0699 0.28
  106.0652 C7H8N+ 1 106.0651 0.56
  107.073 C7H9N+ 1 107.073 0.23
  108.0808 C7H10N+ 1 108.0808 0.55
  117.0699 C9H9+ 1 117.0699 0.19
  120.0808 C8H10N+ 1 120.0808 -0.2
  121.0886 C8H11N+ 1 121.0886 0.09
  177.1513 C12H19N+ 1 177.1512 0.41
  178.1591 C12H20N+ 1 178.159 0.43
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  51.0229 2065.4 1
  53.0386 14109.8 7
  55.0543 40881.6 22
  57.0699 127082.3 68
  65.0386 17875.5 9
  66.0464 12526.4 6
  67.0542 6997.7 3
  69.0698 4291 2
  77.0384 6095 3
  79.0543 13420.9 7
  85.1012 4392.3 2
  89.0384 3138.3 1
  90.0464 12565.9 6
  91.0543 893152.6 481
  93.0573 46333 25
  94.0652 1461054.5 788
  103.0541 7029.9 3
  104.062 4580.4 2
  105.0699 57136.4 30
  106.0652 119855.7 64
  107.073 291247.8 157
  108.0808 4657.4 2
  117.0699 3165.1 1
  120.0808 20941.4 11
  121.0886 4192.1 2
  177.1513 3536.2 1
  178.1591 1851242.4 999
//