ACCESSION: MSBNK-LCSB-LU046806
RECORD_TITLE: 4-Pentylaniline; 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 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 8093
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8091
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 19970813.75
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$SPLASH: splash10-0006-9200000000-6c8651eac585c9d06db3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.04
  53.0386 C4H5+ 1 53.0386 0.65
  55.0543 C4H7+ 1 55.0542 0.86
  63.023 C5H3+ 1 63.0229 0.42
  65.0386 C5H5+ 1 65.0386 -0.26
  66.0464 C5H6+ 1 66.0464 -0.31
  67.0542 C5H7+ 1 67.0542 -0.36
  69.0698 C5H9+ 1 69.0699 -1.54
  77.0385 C6H5+ 1 77.0386 -0.83
  78.0464 C6H6+ 1 78.0464 -0.07
  79.0542 C6H7+ 1 79.0542 -0.01
  81.0699 C6H9+ 1 81.0699 0.58
  89.0386 C7H5+ 1 89.0386 -0.02
  90.0465 C7H6+ 1 90.0464 0.59
  91.0543 C7H7+ 1 91.0542 0.35
  93.0574 C6H7N+ 1 93.0573 0.58
  94.0652 C6H8N+ 1 94.0651 0.43
  103.0542 C8H7+ 1 103.0542 -0.01
  104.062 C8H8+ 1 104.0621 -0.56
  105.0699 C8H9+ 1 105.0699 0.36
  106.0652 C7H8N+ 1 106.0651 0.27
  107.0729 C7H9N+ 1 107.073 -0.05
  108.0808 C7H10N+ 1 108.0808 0.34
  117.0699 C9H9+ 1 117.0699 0.45
  119.0855 C9H11+ 1 119.0855 -0.01
  120.0809 C8H10N+ 1 120.0808 0.62
  121.0886 C8H11N+ 1 121.0886 -0.04
  164.1435 C11H18N+ 1 164.1434 0.5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  51.023 5689.2 1
  53.0386 117628.9 32
  55.0543 100824 27
  63.023 13267.9 3
  65.0386 628187.6 174
  66.0464 249637.1 69
  67.0542 35702 9
  69.0698 18026.3 5
  77.0385 45820 12
  78.0464 20501.8 5
  79.0542 170271.8 47
  81.0699 9867.6 2
  89.0386 106337.4 29
  90.0465 333818.9 92
  91.0543 3601343 999
  93.0574 258511.7 71
  94.0652 1075219.9 298
  103.0542 106555 29
  104.062 35310.1 9
  105.0699 178118.6 49
  106.0652 966985.8 268
  107.0729 606655.4 168
  108.0808 7335.6 2
  117.0699 26084.5 7
  119.0855 8752.1 2
  120.0809 41583.8 11
  121.0886 6595.7 1
  164.1435 114274.5 31
//