ACCESSION: MSBNK-LCSB-LU057405
RECORD_TITLE: 4-Hexyloxyaniline; LC-ESI-QFT; MS2; CE: 75; 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 8284
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8282
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 17246421.375
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$SPLASH: splash10-03xu-9600000000-2b02368c514db0269626
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.59
  53.0386 C4H5+ 1 53.0386 1.37
  53.9975 C2NO+ 1 53.9974 0.78
  55.0178 C3H3O+ 1 55.0178 -0.24
  55.0542 C4H7+ 1 55.0542 0.31
  57.0699 C4H9+ 1 57.0699 -0.19
  65.0386 C5H5+ 1 65.0386 -0.26
  67.0416 C4H5N+ 1 67.0417 -0.32
  67.0542 C5H7+ 1 67.0542 -0.36
  68.0494 C4H6N+ 1 68.0495 -0.81
  69.0335 C4H5O+ 1 69.0335 0.68
  80.0495 C5H6N+ 1 80.0495 0.27
  81.0573 C5H7N+ 1 81.0573 0.43
  82.0651 C5H8N+ 1 82.0651 0.1
  83.0491 C5H7O+ 1 83.0491 -0.43
  92.0495 C6H6N+ 1 92.0495 0.23
  93.0335 C6H5O+ 1 93.0335 0.48
  93.0573 C6H7N+ 1 93.0573 0.01
  94.0415 C6H6O+ 1 94.0413 1.87
  95.049 C6H7O+ 1 95.0491 -1.74
  108.0445 C6H6NO+ 1 108.0444 0.84
  109.0523 C6H7NO+ 1 109.0522 1.01
  110.0601 C6H8NO+ 1 110.06 0.27
  124.0758 C7H10NO+ 1 124.0757 0.62
  194.1541 C12H20NO+ 1 194.1539 1.04
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0022 55003.5 10
  53.0386 9568.8 1
  53.9975 11121.4 2
  55.0178 19050.4 3
  55.0542 43176.3 8
  57.0699 45526.3 9
  65.0386 3900809.8 779
  67.0416 118641.8 23
  67.0542 120940.8 24
  68.0494 17512.9 3
  69.0335 13098.2 2
  80.0495 141400 28
  81.0573 104571 20
  82.0651 755799.1 150
  83.0491 34363.5 6
  92.0495 1687786.8 337
  93.0335 1153291.9 230
  93.0573 197309.5 39
  94.0415 8773 1
  95.049 5611.6 1
  108.0445 36279.6 7
  109.0523 546671.8 109
  110.0601 5000512.5 999
  124.0758 25682.8 5
  194.1541 70661.2 14
//