ACCESSION: MSBNK-LCSB-LU094506
RECORD_TITLE: 2,5-Dimethoxy-4-chloroaniline; LC-ESI-QFT; MS2; CE: 90; 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 945
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 7030
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7028
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2,5-Dimethoxy-4-chloroaniline
CH$NAME: 4-chloro-2,5-dimethoxyaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₀ClNO₂
CH$EXACT_MASS: 187.0400
CH$SMILES: COC1=CC(N)=C(OC)C=C1Cl
CH$IUPAC: InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3
CH$LINK: CAS 6358-64-1
CH$LINK: PUBCHEM CID:22833
CH$LINK: INCHIKEY YGUFQYGSBVXPMC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 21398

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13.442 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 188.0473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2155035.84375
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$SPLASH: splash10-001i-0900000000-42bd7fa2e67fc232fb06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 0.05
  67.0416 C4H5N+ 1 67.0417 -0.35
  74.9996 C3H4Cl+ 1 74.9996 0.07
  78.0339 C5H4N+ 1 78.0338 0.6
  79.0178 C5H3O+ 2 79.0178 -0.15
  80.013 C4H2NO+ 1 80.0131 -0.68
  80.0494 C5H6N+ 1 80.0495 -1.07
  81.0573 C5H7N+ 1 81.0573 0.04
  82.065 C5H8N+ 1 82.0651 -1.37
  92.0494 C6H6N+ 1 92.0495 -0.51
  93.0574 C6H7N+ 1 93.0573 0.76
  95.0366 C5H5NO+ 1 95.0366 -0.08
  95.0491 C6H7O+ 2 95.0491 -0.43
  96.0444 C5H6NO+ 1 96.0444 0.58
  102.0105 C4H5ClN+ 2 102.0105 0.05
  106.0287 C6H4NO+ 1 106.0287 -0.28
  108.0443 C6H6NO+ 1 108.0444 -0.76
  109.0523 C6H7NO+ 1 109.0522 0.47
  110.0601 C6H8NO+ 1 110.06 0.3
  111.0441 C6H7O2+ 2 111.0441 0.66
  123.0317 C6H5NO2+ 1 123.0315 1.56
  124.0393 C6H6NO2+ 1 124.0393 -0.08
  128.9977 C5H4ClNO+ 2 128.9976 0.75
  129.0102 C6H6ClO+ 1 129.0102 0.25
  130.0055 C5H5ClNO+ 2 130.0054 0.41
  138.055 C7H8NO2+ 1 138.055 0.27
  142.0053 C6H5ClNO+ 1 142.0054 -0.65
  144.0212 C6H7ClNO+ 1 144.0211 0.88
  153.0783 C8H11NO2+ 1 153.0784 -0.57
  158.0004 C6H5ClNO2+ 1 158.0003 0.35
  172.016 C7H7ClNO2+ 1 172.016 -0.12
  173.0239 C7H8ClNO2+ 1 173.0238 0.34
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  65.0386 13814.5 10
  67.0416 20430.6 15
  74.9996 13478.8 10
  78.0339 10168.8 7
  79.0178 6908.6 5
  80.013 17419.2 13
  80.0494 5882.3 4
  81.0573 5663.1 4
  82.065 5568.1 4
  92.0494 4840.5 3
  93.0574 9714.5 7
  95.0366 43499.6 32
  95.0491 3884.7 2
  96.0444 14776.3 11
  102.0105 22331.3 16
  106.0287 5904.6 4
  108.0443 2494 1
  109.0523 5233.7 3
  110.0601 211514 157
  111.0441 7241.7 5
  123.0317 2487.8 1
  124.0393 4895 3
  128.9977 8227.8 6
  129.0102 10036.3 7
  130.0055 1338149.4 999
  138.055 393278.1 293
  142.0053 5121.9 3
  144.0212 7057.2 5
  153.0783 4313.4 3
  158.0004 193038.7 144
  172.016 2856.7 2
  173.0239 102476.3 76
//