ACCESSION: MSBNK-LCSB-LU094504
RECORD_TITLE: 2,5-Dimethoxy-4-chloroaniline; 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 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 7034
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7032
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 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$CHROMATOGRAPHY: RETENTION_TIME 13.442 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 1927575.75
MS$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$SPLASH: splash10-00di-0900000000-7f5dbe4d66c20a980838
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.29
78.0342 C5H4N+ 1 78.0338 4.51
80.013 C4H2NO+ 1 80.0131 -1.26
81.0574 C5H7N+ 1 81.0573 1.08
92.0495 C6H6N+ 1 92.0495 0.16
93.0573 C6H7N+ 1 93.0573 -0.06
95.0493 C6H7O+ 2 95.0491 1.82
96.0443 C5H6NO+ 1 96.0444 -1.08
106.0288 C6H4NO+ 1 106.0287 0.58
108.0443 C6H6NO+ 1 108.0444 -0.9
109.0522 C6H7NO+ 1 109.0522 -0.02
110.0601 C6H8NO+ 1 110.06 0.44
122.0603 C7H8NO+ 1 122.06 2.48
123.0313 C6H5NO2+ 1 123.0315 -1.41
123.0681 C7H9NO+ 1 123.0679 2.18
124.0395 C6H6NO2+ 1 124.0393 1.21
124.0757 C7H10NO+ 1 124.0757 0.41
129.0102 C6H6ClO+ 1 129.0102 0.25
130.0055 C5H5ClNO+ 2 130.0054 0.65
138.055 C7H8NO2+ 1 138.055 0.6
142.0055 C6H5ClNO+ 1 142.0054 0.53
144.0212 C6H7ClNO+ 1 144.0211 1.2
153.0785 C8H11NO2+ 1 153.0784 0.52
156.0213 C7H7ClNO+ 1 156.0211 1.43
157.029 C7H8ClNO+ 1 157.0289 0.86
158.0004 C6H5ClNO2+ 1 158.0003 0.64
172.0162 C7H7ClNO2+ 1 172.016 1.39
173.0239 C7H8ClNO2+ 1 173.0238 0.7
188.0474 C8H11ClNO2+ 1 188.0473 0.58
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
65.0386 3309 2
78.0342 2932 2
80.013 5590.8 4
81.0574 2538.8 1
92.0495 12036.6 8
93.0573 12784 9
95.0493 2855 2
96.0443 5408 3
106.0288 8663.9 6
108.0443 2225.5 1
109.0522 12508.3 8
110.0601 24186.8 17
122.0603 2659.6 1
123.0313 2370.8 1
123.0681 2633 1
124.0395 18981 13
124.0757 11196.9 8
129.0102 18798.6 13
130.0055 358394.8 257
138.055 649812.6 467
142.0055 2330.6 1
144.0212 8769.8 6
153.0785 177614.1 127
156.0213 9340.5 6
157.029 4947.6 3
158.0004 443538.8 318
172.0162 24546.8 17
173.0239 1389125.5 999
188.0474 16249.1 11
//
