ACCESSION: MSBNK-LCSB-LU046803
RECORD_TITLE: 4-Pentylaniline; 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 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 8175
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8174
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 21800436.6875
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$SPLASH: splash10-03di-2900000000-a7755ca3d4139ea36e23
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0542 C4H7+ 1 55.0542 -0.39
  71.0855 C5H11+ 1 71.0855 -1.01
  91.0542 C7H7+ 1 91.0542 -0.57
  93.0571 C6H7N+ 1 93.0573 -1.72
  94.0651 C6H8N+ 1 94.0651 -0.46
  105.0698 C8H9+ 1 105.0699 -0.59
  106.0649 C7H8N+ 1 106.0651 -2.03
  107.0728 C7H9N+ 1 107.073 -0.98
  164.1433 C11H18N+ 1 164.1434 -0.61
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  55.0542 31123.9 3
  71.0855 65702.9 6
  91.0542 386433.4 37
  93.0571 40084.4 3
  94.0651 2508368 244
  105.0698 41907.4 4
  106.0649 46333.6 4
  107.0728 170110.3 16
  164.1433 10246310 999
//