ACCESSION: MSBNK-LCSB-LU040605
RECORD_TITLE: (4-Aminophenyl)arsonic acid; 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 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 1267
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1263
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 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$CHROMATOGRAPHY: RETENTION_TIME 2.514 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 5550050.09375
MS$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$SPLASH: splash10-0aor-8900000000-1a2b0153d0ee2f622661
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.33
53.0385 C4H5+ 1 53.0386 -0.69
55.0542 C4H7+ 1 55.0542 0.39
56.0495 C3H6N+ 1 56.0495 0.24
65.0385 C5H5+ 1 65.0386 -0.42
66.0338 C4H4N+ 1 66.0338 -0.67
68.0495 C4H6N+ 1 68.0495 0.7
80.0494 C5H6N+ 1 80.0495 -0.54
81.0573 C5H7N+ 1 81.0573 -0.4
82.0413 C5H6O+ 1 82.0413 0.39
82.065 C5H8N+ 1 82.0651 -0.98
83.0491 C5H7O+ 1 83.0491 -0.48
90.916 AsO+ 1 90.916 0.13
92.0495 C6H6N+ 1 92.0495 -0.12
93.0336 C6H5O+ 1 93.0335 1.61
93.0574 C6H7N+ 1 93.0573 0.89
100.9366 C2H2As+ 1 100.9367 -1.15
108.0444 C6H6NO+ 1 108.0444 -0.02
109.0522 C6H7NO+ 1 109.0522 0.15
110.06 C6H8NO+ 1 110.06 0.05
111.044 C6H7O2+ 1 111.0441 -0.27
111.975 AsH7NO+ 1 111.9738 10.44
129.9857 AsH9NO2+ 1 129.9844 9.98
141.986 CH9AsNO2+ 1 141.9844 11.41
143.9648 AsH7NO3+ 1 143.9636 7.74
144.963 C4H6AsO+ 1 144.9629 0.4
145.9806 AsH9NO3+ 1 145.9793 8.82
153.9632 C5H5AsN+ 1 153.9632 -0.61
153.9859 C2H9AsNO2+ 1 153.9844 10.02
181.9581 C6H5AsNO+ 1 181.9582 -0.36
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
53.0022 8576.3 8
53.0385 8060.2 8
55.0542 2263.9 2
56.0495 3432.6 3
65.0385 914341.9 929
66.0338 2804.8 2
68.0495 2933.3 2
80.0494 350269.7 356
81.0573 47935.5 48
82.0413 8038.5 8
82.065 4708.9 4
83.0491 5515.5 5
90.916 63930 65
92.0495 220711.4 224
93.0336 3906.7 3
93.0574 13721.7 13
100.9366 3044.4 3
108.0444 606474.8 616
109.0522 982256.9 999
110.06 53008.8 53
111.044 17214.6 17
111.975 2817.8 2
129.9857 91757.2 93
141.986 5569.6 5
143.9648 11484.4 11
144.963 3064.7 3
145.9806 6941.7 7
153.9632 6693.4 6
153.9859 2395.6 2
181.9581 4601.3 4
//
