ACCESSION: MSBNK-LCSB-LU057404
RECORD_TITLE: 4-Hexyloxyaniline; 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 574
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 8288
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8287
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Hexyloxyaniline
CH$NAME: 4-hexoxyaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₉NO
CH$EXACT_MASS: 193.1467
CH$SMILES: CCCCCCOC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3
CH$LINK: CAS 39905-57-2
CH$LINK: PUBCHEM CID:38360
CH$LINK: INCHIKEY DJRKHTCUXRGYEU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35159

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 15.896 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 194.1539
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18615659.8125
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$SPLASH: splash10-03di-4900000000-32cf68707c9d88ae4144
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.66
  55.0543 C4H7+ 1 55.0542 1.14
  57.0699 C4H9+ 1 57.0699 -0.13
  65.0385 C5H5+ 1 65.0386 -0.49
  67.0416 C4H5N+ 1 67.0417 -0.43
  67.0542 C5H7+ 1 67.0542 -0.7
  68.0494 C4H6N+ 1 68.0495 -0.7
  80.0494 C5H6N+ 1 80.0495 -0.5
  81.0573 C5H7N+ 1 81.0573 0.34
  82.0651 C5H8N+ 1 82.0651 -0.18
  83.0492 C5H7O+ 1 83.0491 0.49
  92.0495 C6H6N+ 1 92.0495 -0.18
  93.0335 C6H5O+ 1 93.0335 0.23
  93.0573 C6H7N+ 1 93.0573 -0.24
  108.0444 C6H6NO+ 1 108.0444 0.49
  109.0524 C6H7NO+ 1 109.0522 1.36
  110.06 C6H8NO+ 1 110.06 -0.14
  124.0757 C7H10NO+ 1 124.0757 0.01
  194.154 C12H20NO+ 1 194.1539 0.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0022 28297.6 2
  55.0543 18899.4 1
  57.0699 57155.9 6
  65.0385 1499439.6 158
  67.0416 41661.8 4
  67.0542 106004.2 11
  68.0494 11653.9 1
  80.0494 56843.5 6
  81.0573 40427.1 4
  82.0651 666668.7 70
  83.0492 20822.8 2
  92.0495 1430268.9 151
  93.0335 1014523.9 107
  93.0573 85820.4 9
  108.0444 10221.5 1
  109.0524 317340.3 33
  110.06 9449202 999
  124.0757 33123.2 3
  194.154 1012675.6 107
//