ACCESSION: MSBNK-LCSB-LU044153
RECORD_TITLE: Nitarsone; LC-ESI-QFT; MS2; CE: 45; 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 441
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 2160
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2159
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nitarsone
CH$NAME: (4-nitrophenyl)arsonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆AsNO₅
CH$EXACT_MASS: 246.9462
CH$SMILES: O[As](O)(=O)C1=CC=C(C=C1)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)
CH$LINK: CAS 98-72-6
CH$LINK: CHEBI 62629
CH$LINK: KEGG D05175
CH$LINK: PUBCHEM CID:66826
CH$LINK: INCHIKEY FUUFQLXAIUOWML-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 60190

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 8.690 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 198.9364
MS$FOCUSED_ION: PRECURSOR_M/Z 245.9389
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 627495.2937012
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$SPLASH: splash10-059i-0900000000-1063733419b9b33d41fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.912 AsO2- 1 106.912 0
  108.0217 C6H4O2- 1 108.0217 0.06
  122.9069 AsO3- 1 122.9069 0.12
  124.9226 AsH2O3- 1 124.9225 0.48
  138.0196 C6H4NO3- 1 138.0197 -0.21
  245.939 C6H5AsNO5- 1 245.9389 0.34
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  106.912 42569.9 204
  108.0217 111550.6 536
  122.9069 127402.7 612
  124.9226 7361.4 35
  138.0196 207885.8 999
  245.939 5284.7 25
//