MassBank Record: MSBNK-LCSB-LU040652
ACCESSION: MSBNK-LCSB-LU040652
RECORD_TITLE: (4-Aminophenyl)arsonic acid; LC-ESI-QFT; MS2; CE: 30; 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 702
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 700
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30
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$CHROMATOGRAPHY: RETENTION_TIME 2.437 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 63.9624
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9647
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1874576.531006
MS$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$SPLASH: splash10-00xr-0960000000-f5c4d90a3c43ebd78e42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9884 NO3- 1 61.9884 0.67
106.912 AsO2- 1 106.912 0.21
108.0456 C6H6NO- 1 108.0455 1.28
122.907 AsO3- 1 122.9069 0.55
123.9143 AsHO3- 1 123.9147 -3.49
124.9225 AsH2O3- 1 124.9225 -0.01
159.9367 C3H3AsNO2- 1 159.9385 -11.64
215.9647 C6H7AsNO3- 1 215.9647 0.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
61.9884 3707.7 5
106.912 176155.4 247
108.0456 10041.4 14
122.907 583332.1 820
123.9143 14158.2 19
124.9225 199980.3 281
159.9367 4737.4 6
215.9647 709891.6 999
//