ACCESSION: MSBNK-LCSB-LU014603
RECORD_TITLE: 4-Methoxyaniline; 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 146
COMMENT: DATASET 20200303_ENTACT_RP_MIX500
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2046
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2045
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Methoxyaniline
CH$NAME: p-Anisidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₉NO
CH$EXACT_MASS: 123.0684
CH$SMILES: COC1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C7H9NO/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
CH$LINK: CAS 104-94-9
CH$LINK: CHEBI 82388
CH$LINK: KEGG C19326
CH$LINK: PUBCHEM CID:7732
CH$LINK: INCHIKEY BHAAPTBBJKJZER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13869414

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 3.938 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 124.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5027366.5
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$SPLASH: splash10-00dl-5900000000-ad6946f9ef31181b2709
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.52
  65.0385 C5H5+ 1 65.0386 -0.53
  68.0494 C4H6N+ 1 68.0495 -0.9
  79.0542 C6H7+ 1 79.0542 -0.64
  80.0494 C5H6N+ 1 80.0495 -1.26
  81.0573 C5H7N+ 1 81.0573 0.23
  92.0495 C6H6N+ 1 92.0495 0.4
  93.0574 C6H7N+ 1 93.0573 0.59
  94.0652 C6H8N+ 1 94.0651 0.29
  95.0491 C6H7O+ 1 95.0491 -0.03
  96.0444 C5H6NO+ 1 96.0444 0.11
  96.0807 C6H10N+ 1 96.0808 -0.38
  97.0649 C6H9O+ 1 97.0648 1.21
  107.0493 C7H7O+ 1 107.0491 1.02
  108.0443 C6H6NO+ 1 108.0444 -0.76
  109.0523 C6H7NO+ 1 109.0522 0.61
  110.0601 C6H8NO+ 1 110.06 0.44
  123.0679 C7H9NO+ 1 123.0679 0.57
  124.0757 C7H10NO+ 1 124.0757 0.47
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0387 9046.7 3
  65.0385 24210.6 8
  68.0494 4166.4 1
  79.0542 12948.5 4
  80.0494 14487.1 5
  81.0573 80624.8 29
  92.0495 638009.1 230
  93.0574 960764.2 347
  94.0652 32160.6 11
  95.0491 34623.6 12
  96.0444 6080.9 2
  96.0807 3311.1 1
  97.0649 14625.1 5
  107.0493 3261.5 1
  108.0443 8202.2 2
  109.0523 401474.7 145
  110.0601 45775.9 16
  123.0679 45340.9 16
  124.0757 2763521.8 999
//