ACCESSION: MSBNK-LCSB-LU040606
RECORD_TITLE: (4-Aminophenyl)arsonic acid; LC-ESI-QFT; MS2; CE: 90; 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 1266
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 6701132.0625
MS$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$SPLASH: splash10-067i-9500000000-5983893f50d2fa743487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.69
53.0386 C4H5+ 1 53.0386 -0.04
55.0544 C4H7+ 1 55.0542 2.4
56.0495 C3H6N+ 1 56.0495 1.06
65.0385 C5H5+ 1 65.0386 -0.42
66.0338 C4H4N+ 1 66.0338 0.25
68.0495 C4H6N+ 1 68.0495 -0.31
80.0494 C5H6N+ 1 80.0495 -0.35
81.0573 C5H7N+ 1 81.0573 -0.22
82.0413 C5H6O+ 1 82.0413 -0.72
82.0651 C5H8N+ 1 82.0651 -0.14
83.0491 C5H7O+ 1 83.0491 -0.57
90.916 AsO+ 1 90.916 0.3
92.0495 C6H6N+ 1 92.0495 -0.04
93.0336 C6H5O+ 1 93.0335 0.95
93.0575 C6H7N+ 1 93.0573 1.71
96.0442 C5H6NO+ 1 96.0444 -2.38
100.9368 C2H2As+ 1 100.9367 1.12
108.0444 C6H6NO+ 1 108.0444 0.05
109.0522 C6H7NO+ 1 109.0522 0.29
110.06 C6H8NO+ 1 110.06 -0.57
111.0442 C6H7O2+ 1 111.0441 1.65
126.9525 C4H4As+ 1 126.9523 0.84
129.9857 AsH9NO2+ 1 129.9844 9.98
143.965 AsH7NO3+ 1 143.9636 9.54
144.963 C4H6AsO+ 1 144.9629 0.29
145.9807 AsH9NO3+ 1 145.9793 9.55
153.9638 C5H5AsN+ 1 153.9632 3.46
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
53.0022 20482.6 18
53.0386 17733.7 16
55.0544 1786.8 1
56.0495 6007.9 5
65.0385 1104109.1 999
66.0338 5630.3 5
68.0495 2355.4 2
80.0494 654359.9 592
81.0573 77125 69
82.0413 15595.9 14
82.0651 2955.7 2
83.0491 3685.6 3
90.916 92109.2 83
92.0495 106134.8 96
93.0336 1966.4 1
93.0575 9869.1 8
96.0442 2093.7 1
100.9368 4792.9 4
108.0444 393316.2 355
109.0522 635540.8 575
110.06 18316 16
111.0442 6106.6 5
126.9525 7850.1 7
129.9857 90189.9 81
143.965 14583.7 13
144.963 4344.6 3
145.9807 6951.9 6
153.9638 3994.6 3
//
