ACCESSION: MSBNK-LCSB-LU046804
RECORD_TITLE: 4-Pentylaniline; 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 468
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 8135
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8133
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Pentylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₁H₁₇N
CH$EXACT_MASS: 163.1361
CH$SMILES: CCCCCC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3
CH$LINK: CAS 33228-44-3
CH$LINK: PUBCHEM CID:93162
CH$LINK: INCHIKEY DGFTWBUZRHAHTH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84106

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 15.630 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 164.1434
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19013288.25
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$SPLASH: splash10-01ox-9800000000-2590890650da22a61423
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.37
  53.0386 C4H5+ 1 53.0386 1.37
  55.0543 C4H7+ 1 55.0542 0.58
  65.0385 C5H5+ 1 65.0386 -0.84
  66.0464 C5H6+ 1 66.0464 -0.08
  67.0543 C5H7+ 1 67.0542 0.78
  69.0699 C5H9+ 1 69.0699 0.78
  71.0855 C5H11+ 1 71.0855 -0.47
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0543 C6H7+ 1 79.0542 0.57
  81.0698 C6H9+ 1 81.0699 -0.55
  90.0464 C7H6+ 1 90.0464 -0.34
  91.0543 C7H7+ 1 91.0542 0.6
  93.0574 C6H7N+ 1 93.0573 0.91
  94.0652 C6H8N+ 1 94.0651 0.6
  103.0543 C8H7+ 1 103.0542 0.88
  104.0619 C8H8+ 1 104.0621 -1.07
  105.07 C8H9+ 1 105.0699 0.72
  106.0652 C7H8N+ 1 106.0651 0.56
  107.073 C7H9N+ 1 107.073 0.38
  108.081 C7H10N+ 1 108.0808 2.1
  117.0699 C9H9+ 1 117.0699 0.58
  119.0856 C9H11+ 1 119.0855 0.57
  120.0809 C8H10N+ 1 120.0808 0.75
  121.0887 C8H11N+ 1 121.0886 1.09
  122.0967 C8H12N+ 1 122.0964 2.49
  163.1356 C11H17N+ 1 163.1356 0.11
  164.1435 C11H18N+ 1 164.1434 0.6
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.0229 5525.5 1
  53.0386 31333.9 8
  55.0543 90085.9 24
  65.0385 22014.6 6
  66.0464 16565.3 4
  67.0543 7248.1 1
  69.0699 16600.9 4
  71.0855 40713.8 11
  77.0385 11083.6 3
  79.0543 35913.3 9
  81.0698 5745.8 1
  90.0464 22818.6 6
  91.0543 1541035 422
  93.0574 127173.9 34
  94.0652 3139956.8 861
  103.0543 18135.4 4
  104.0619 4246 1
  105.07 149420.2 41
  106.0652 193511.9 53
  107.073 564546.4 154
  108.081 15771.4 4
  117.0699 7326.7 2
  119.0856 14591.9 4
  120.0809 12410 3
  121.0887 11476.9 3
  122.0967 5526.1 1
  163.1356 9253 2
  164.1435 3640048.2 999
//