ACCESSION: MSBNK-LCSB-LU074504
RECORD_TITLE: 2-Methoxy-5-methylaniline; 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 745
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 5210
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5208
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Methoxy-5-methylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₁NO
CH$EXACT_MASS: 137.0841
CH$SMILES: COC1=CC=C(C)C=C1N
CH$IUPAC: InChI=1S/C8H11NO/c1-6-3-4-8(10-2)7(9)5-6/h3-5H,9H2,1-2H3
CH$LINK: CAS 120-71-8
CH$LINK: CHEBI 82307
CH$LINK: KEGG C19216
CH$LINK: PUBCHEM CID:8445
CH$LINK: INCHIKEY WXWCDTXEKCVRRO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13869579

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 9.930 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 138.0913
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 20158362.78125
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$SPLASH: splash10-00di-0900000000-272fdf0d28b9c31a749d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.01
  77.0382 C6H5+ 1 77.0386 -4.5
  78.0463 C6H6+ 1 78.0464 -0.71
  79.0542 C6H7+ 1 79.0542 -0.74
  80.0494 C5H6N+ 1 80.0495 -0.79
  91.0542 C7H7+ 1 91.0542 0.01
  94.0651 C6H8N+ 1 94.0651 -0.04
  95.0491 C6H7O+ 1 95.0491 -0.43
  95.0729 C6H9N+ 1 95.073 -0.73
  96.0444 C5H6NO+ 1 96.0444 0.58
  105.0573 C7H7N+ 1 105.0573 0.25
  106.0413 C7H6O+ 1 106.0413 0.05
  106.0651 C7H8N+ 1 106.0651 -0.29
  107.0491 C7H7O+ 1 107.0491 -0.76
  107.0729 C7H9N+ 1 107.073 -0.6
  108.0444 C6H6NO+ 1 108.0444 -0.27
  121.0647 C8H9O+ 1 121.0648 -0.9
  122.0601 C7H8NO+ 1 122.06 0.66
  123.0678 C7H9NO+ 1 123.0679 -0.8
  138.0913 C8H12NO+ 1 138.0913 -0.24
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0386 18956.7 1
  77.0382 16287.7 1
  78.0463 183634.9 19
  79.0542 422602.3 43
  80.0494 28024.7 2
  91.0542 12797.1 1
  94.0651 137296.6 14
  95.0491 71900.5 7
  95.0729 64633.5 6
  96.0444 11164.6 1
  105.0573 10311.9 1
  106.0413 134162.6 13
  106.0651 953394 98
  107.0491 43037.2 4
  107.0729 159165.9 16
  108.0444 80184.9 8
  121.0647 25184.4 2
  122.0601 426135.3 44
  123.0678 9654612 999
  138.0913 895908.4 92
//