ACCESSION: MSBNK-LCSB-LU074501
RECORD_TITLE: 2-Methoxy-5-methylaniline; LC-ESI-QFT; MS2; CE: 15; 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 5208
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5207
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 12321928.375
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$SPLASH: splash10-00dr-0900000000-ee8de1cbf307b51e50c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0464 C6H6+ 1 78.0464 -0.22
  79.0542 C6H7+ 1 79.0542 -0.54
  91.0541 C7H7+ 1 91.0542 -0.91
  94.0651 C6H8N+ 1 94.0651 -0.28
  95.073 C6H9N+ 1 95.073 0.31
  106.0651 C7H8N+ 1 106.0651 -0.15
  107.0729 C7H9N+ 1 107.073 -0.46
  108.0444 C6H6NO+ 1 108.0444 -0.2
  108.0806 C7H10N+ 1 108.0808 -1.4
  121.0649 C8H9O+ 1 121.0648 0.61
  122.0601 C7H8NO+ 1 122.06 0.41
  123.0678 C7H9NO+ 1 123.0679 -0.61
  138.0913 C8H12NO+ 1 138.0913 -0.46
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  78.0464 8441.6 1
  79.0542 32350.9 6
  91.0541 5347.3 1
  94.0651 8453 1
  95.073 6254.5 1
  106.0651 422048.2 84
  107.0729 61625.1 12
  108.0444 5257.8 1
  108.0806 5574.6 1
  121.0649 24952.2 4
  122.0601 77890 15
  123.0678 5012048 999
  138.0913 4947921.5 986
//