ACCESSION: MSBNK-LCSB-LU020104
RECORD_TITLE: 4-Methoxyaniline; 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 201
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2026
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2021
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 3.937 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 3574854.125
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$SPLASH: splash10-006x-9500000000-5d5c33a438dc1b767a6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.87
  65.0386 C5H5+ 1 65.0386 -0.05
  66.0464 C5H6+ 1 66.0464 -0.33
  67.0542 C5H7+ 1 67.0542 -0.03
  68.0494 C4H6N+ 1 68.0495 -1.71
  77.0386 C6H5+ 1 77.0386 0.34
  79.0543 C6H7+ 1 79.0542 0.68
  80.0495 C5H6N+ 1 80.0495 -0.06
  81.0573 C5H7N+ 1 81.0573 0.56
  82.0412 C5H6O+ 1 82.0413 -1.22
  92.0258 C6H4O+ 1 92.0257 1.1
  92.0495 C6H6N+ 1 92.0495 0.46
  93.0573 C6H7N+ 1 93.0573 0.47
  94.0652 C6H8N+ 1 94.0651 0.8
  95.0492 C6H7O+ 1 95.0491 0.24
  96.0445 C5H6NO+ 1 96.0444 1.26
  96.081 C6H10N+ 1 96.0808 2.13
  97.0648 C6H9O+ 1 97.0648 0.24
  107.0493 C7H7O+ 1 107.0491 1.44
  108.0444 C6H6NO+ 1 108.0444 0.3
  108.0569 C7H8O+ 1 108.057 -0.37
  109.0523 C6H7NO+ 1 109.0522 0.61
  110.0601 C6H8NO+ 1 110.06 0.23
  123.068 C7H9NO+ 1 123.0679 0.83
  124.0758 C7H10NO+ 1 124.0757 0.61
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0386 33835.9 21
  65.0386 91094.9 56
  66.0464 5910.4 3
  67.0542 4818.1 3
  68.0494 5341 3
  77.0386 7711.3 4
  79.0543 37930 23
  80.0495 48378.9 30
  81.0573 269547.8 168
  82.0412 2570.1 1
  92.0258 98149.8 61
  92.0495 748247.2 467
  93.0573 1597786.6 999
  94.0652 33529.9 20
  95.0492 111717.8 69
  96.0445 14789.6 9
  96.081 4742.1 2
  97.0648 18320.9 11
  107.0493 6250.9 3
  108.0444 31325.5 19
  108.0569 3137.7 1
  109.0523 580324.9 362
  110.0601 63704.9 39
  123.068 75423 47
  124.0758 1274238.5 796
//