ACCESSION: MSBNK-LCSB-LU094505
RECORD_TITLE: 2,5-Dimethoxy-4-chloroaniline; LC-ESI-QFT; MS2; CE: 75; 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 7022
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7018
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2447526
MS$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$SPLASH: splash10-001r-0900000000-cc31e3e45d809e65ebd2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 1 65.0386 0.64
67.0417 C4H5N+ 1 67.0417 0.44
74.9995 C3H4Cl+ 1 74.9996 -0.74
78.0338 C5H4N+ 1 78.0338 0.01
79.0178 C5H3O+ 2 79.0178 -0.44
80.0131 C4H2NO+ 1 80.0131 -0.02
80.0493 C5H6N+ 1 80.0495 -1.84
81.0574 C5H7N+ 1 81.0573 0.89
82.0651 C5H8N+ 1 82.0651 -0.72
92.0495 C6H6N+ 1 92.0495 0.16
93.0574 C6H7N+ 1 93.0573 1.09
95.0366 C5H5NO+ 1 95.0366 -0.16
95.049 C6H7O+ 2 95.0491 -1.15
96.0445 C5H6NO+ 1 96.0444 0.9
102.0105 C4H5ClN+ 2 102.0105 -0.1
106.0288 C6H4NO+ 1 106.0287 1.01
109.0522 C6H7NO+ 1 109.0522 -0.51
110.0601 C6H8NO+ 1 110.06 0.37
111.0441 C6H7O2+ 2 111.0441 0.39
122.0604 C7H8NO+ 1 122.06 3.23
123.0677 C7H9NO+ 1 123.0679 -1.23
124.0394 C6H6NO2+ 1 124.0393 0.72
128.9976 C5H4ClNO+ 2 128.9976 -0.32
129.0101 C6H6ClO+ 1 129.0102 -0.22
130.0055 C5H5ClNO+ 2 130.0054 0.53
138.055 C7H8NO2+ 1 138.055 0.6
142.0052 C6H5ClNO+ 1 142.0054 -1.41
144.0211 C6H7ClNO+ 1 144.0211 0.35
153.0785 C8H11NO2+ 1 153.0784 0.52
156.0213 C7H7ClNO+ 1 156.0211 1.43
157.0287 C7H8ClNO+ 1 157.0289 -1.08
158.0004 C6H5ClNO2+ 1 158.0003 0.54
172.0162 C7H7ClNO2+ 1 172.016 1.12
173.0239 C7H8ClNO2+ 1 173.0238 0.78
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
65.0386 12082.6 11
67.0417 3151.5 3
74.9995 2748.6 2
78.0338 6604 6
79.0178 5856.1 5
80.0131 10850 10
80.0493 2627.7 2
81.0574 4390.4 4
82.0651 1882 1
92.0495 6671.4 6
93.0574 11076.6 10
95.0366 9426.5 9
95.049 4816 4
96.0445 12736 12
102.0105 5862 5
106.0288 7128.4 6
109.0522 10536.4 10
110.0601 104344.2 100
111.0441 3151.8 3
122.0604 2214 2
123.0677 2157.6 2
124.0394 16501.3 15
128.9976 4566.1 4
129.0101 15221.4 14
130.0055 1039899.7 999
138.055 658142.4 632
142.0052 3607.9 3
144.0211 14100.9 13
153.0785 33253.8 31
156.0213 2312.5 2
157.0287 3296.1 3
158.0004 452192.8 434
172.0162 13285.9 12
173.0239 503182.8 483
//
