ACCESSION: MSBNK-LCSB-LU040604
RECORD_TITLE: (4-Aminophenyl)arsonic acid; 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 406
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1278
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1275
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: (4-Aminophenyl)arsonic acid
CH$NAME: Arsanilic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H8AsNO3
CH$EXACT_MASS: 216.9720
CH$SMILES: NC1=CC=C(C=C1)[As](O)(O)=O
CH$IUPAC: InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
CH$LINK: CAS
98-50-0
CH$LINK: CHEBI
49477
CH$LINK: KEGG
D02988
CH$LINK: PUBCHEM
CID:7389
CH$LINK: INCHIKEY
XKNKHVGWJDPIRJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
7111
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.514 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 217.9793
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8795310.59375
MS$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$SPLASH: splash10-0a4i-4900000000-55dd54151df7244dada5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 -0.46
65.0385 C5H5+ 1 65.0386 -0.42
68.0495 C4H6N+ 1 68.0495 -0.09
79.0177 C5H3O+ 1 79.0178 -2
80.0494 C5H6N+ 1 80.0495 -0.35
81.0574 C5H7N+ 1 81.0573 0.72
82.0413 C5H6O+ 1 82.0413 -0.63
82.0651 C5H8N+ 1 82.0651 -0.42
83.049 C5H7O+ 1 83.0491 -1.31
90.916 AsO+ 1 90.916 0.04
92.0495 C6H6N+ 1 92.0495 -0.04
93.0335 C6H5O+ 1 93.0335 -0.2
93.0573 C6H7N+ 1 93.0573 0.23
96.0445 C5H6NO+ 1 96.0444 0.63
108.0444 C6H6NO+ 1 108.0444 0.12
109.0522 C6H7NO+ 1 109.0522 0.15
110.06 C6H8NO+ 1 110.06 -0.23
111.0441 C6H7O2+ 1 111.0441 0.41
125.991 CH9AsNO+ 1 125.9895 11.95
126.9522 C4H4As+ 1 126.9523 -0.91
129.9857 AsH9NO2+ 1 129.9844 9.98
141.986 CH9AsNO2+ 1 141.9844 11.09
143.9652 AsH7NO3+ 1 143.9636 10.71
145.9804 AsH9NO3+ 1 145.9793 7.57
153.9632 C5H5AsN+ 1 153.9632 -0.11
153.9856 C2H9AsNO2+ 1 153.9844 7.84
181.9584 C6H5AsNO+ 1 181.9582 1.15
217.9792 C6H9AsNO3+ 1 217.9793 -0.48
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0022 4745.1 3
65.0385 610232.4 406
68.0495 10957.6 7
79.0177 2869.9 1
80.0494 118169 78
81.0574 15735.9 10
82.0413 2630 1
82.0651 6091.3 4
83.049 4660.4 3
90.916 40829.9 27
92.0495 378342.1 252
93.0335 10856.7 7
93.0573 13840 9
96.0445 4452.3 2
108.0444 872979.2 581
109.0522 1499230 999
110.06 119336.6 79
111.0441 25837.8 17
125.991 2906 1
126.9522 2623.6 1
129.9857 132731.2 88
141.986 4367.6 2
143.9652 10916.1 7
145.9804 5129.1 3
153.9632 14864.6 9
153.9856 4339.9 2
181.9584 14734.1 9
217.9792 3031.4 2
//
