ACCESSION: MSBNK-LCSB-LU062106
RECORD_TITLE: 4-Hexylaniline; LC-ESI-QFT; MS2; CE: 90; 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 8560
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8555
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 5899190.53125
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$SPLASH: splash10-0006-9200000000-eb6acdc924cffdc21984
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.15
  53.0386 C4H5+ 1 53.0386 0.72
  55.0543 C4H7+ 1 55.0542 0.93
  57.0699 C4H9+ 1 57.0699 -0.06
  63.0229 C5H3+ 1 63.0229 -0.79
  65.0386 C5H5+ 1 65.0386 -0.14
  66.0464 C5H6+ 1 66.0464 -0.31
  67.0542 C5H7+ 1 67.0542 -0.82
  69.0699 C5H9+ 1 69.0699 0.23
  77.0386 C6H5+ 1 77.0386 -0.13
  78.0464 C6H6+ 1 78.0464 -0.07
  79.0542 C6H7+ 1 79.0542 -0.01
  81.0699 C6H9+ 1 81.0699 0.4
  89.0386 C7H5+ 1 89.0386 -0.02
  90.0464 C7H6+ 1 90.0464 0.51
  91.0543 C7H7+ 1 91.0542 0.27
  93.0574 C6H7N+ 1 93.0573 0.58
  94.0652 C6H8N+ 1 94.0651 0.35
  103.0543 C8H7+ 1 103.0542 0.29
  104.062 C8H8+ 1 104.0621 -0.12
  105.0699 C8H9+ 1 105.0699 0.65
  106.0651 C7H8N+ 1 106.0651 0.2
  107.0729 C7H9N+ 1 107.073 -0.05
  115.0543 C9H7+ 1 115.0542 0.71
  117.07 C9H9+ 1 117.0699 1.29
  119.0852 C9H11+ 1 119.0855 -2.7
  120.0808 C8H10N+ 1 120.0808 0.24
  121.0887 C8H11N+ 1 121.0886 0.78
  178.1591 C12H20N+ 1 178.159 0.43
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  51.0229 4182.9 2
  53.0386 39145.6 26
  55.0543 35778.9 24
  57.0699 28122.4 19
  63.0229 7141.8 4
  65.0386 262623.4 179
  66.0464 116787.9 79
  67.0542 10214.6 6
  69.0699 4558.3 3
  77.0386 14306.1 9
  78.0464 13393.2 9
  79.0542 59973.2 41
  81.0699 2957.8 2
  89.0386 43413.9 29
  90.0464 115399.8 78
  91.0543 1460640.8 999
  93.0574 85190.9 58
  94.0652 368233.8 251
  103.0543 39728.9 27
  104.062 13614.4 9
  105.0699 57171.1 39
  106.0651 411520.2 281
  107.0729 223750.8 153
  115.0543 2276.7 1
  117.07 7759.1 5
  119.0852 3195.9 2
  120.0808 43398.1 29
  121.0887 3670.4 2
  178.1591 28045.6 19
//