ACCESSION: MSBNK-LCSB-LU094502
RECORD_TITLE: 2,5-Dimethoxy-4-chloroaniline; LC-ESI-QFT; MS2; CE: 30; 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 7069
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7066
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2968807.25
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$SPLASH: splash10-0079-0900000000-24fc068332d65101c1e3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  92.0495 C6H6N+ 1 92.0495 -0.26
  109.0522 C6H7NO+ 1 109.0522 -0.16
  124.0758 C7H10NO+ 1 124.0757 1.27
  130.0054 C5H5ClNO+ 2 130.0054 -0.17
  138.055 C7H8NO2+ 1 138.055 0.27
  152.0706 C8H10NO2+ 1 152.0706 -0.3
  153.0784 C8H11NO2+ 1 153.0784 0.12
  156.0208 C7H7ClNO+ 1 156.0211 -1.5
  157.0286 C7H8ClNO+ 1 157.0289 -1.67
  158.0005 C6H5ClNO2+ 1 158.0003 1.12
  172.0161 C7H7ClNO2+ 1 172.016 0.77
  173.0239 C7H8ClNO2+ 1 173.0238 0.34
  188.0473 C8H11ClNO2+ 1 188.0473 0.17
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  92.0495 2657.3 2
  109.0522 1929.5 1
  124.0758 20275.1 19
  130.0054 2845.7 2
  138.055 45468.8 42
  152.0706 24818.2 23
  153.0784 494876.9 467
  156.0208 9710.2 9
  157.0286 3472.5 3
  158.0005 6020.7 5
  172.0161 18423.8 17
  173.0239 1012846 957
  188.0473 1056801.1 999
//