ACCESSION: MSBNK-LCSB-LU042251
RECORD_TITLE: 4-Hydroxy-3-nitrophenylarsonic acid; LC-ESI-QFT; MS2; CE: 15; 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 422
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 1743
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1742
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Hydroxy-3-nitrophenylarsonic acid
CH$NAME: Roxarsone
CH$NAME: (4-hydroxy-3-nitrophenyl)arsonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆AsNO₆
CH$EXACT_MASS: 262.9411
CH$SMILES: OC1=C(C=C(C=C1)[As](O)(O)=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
CH$LINK: CAS 121-19-7
CH$LINK: CHEBI 35817
CH$LINK: KEGG D05771
CH$LINK: PUBCHEM CID:5104
CH$LINK: INCHIKEY XMVJITFPVVRMHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4925

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 6.923 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 75.0088
MS$FOCUSED_ION: PRECURSOR_M/Z 261.9338
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 673069.5476074
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$SPLASH: splash10-0006-0190000000-2ef1220452cd864fc21c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  106.9119 AsO2- 1 106.912 -0.72
  122.9068 AsO3- 1 122.9069 -0.57
  123.0087 C6H3O3- 1 123.0088 -0.84
  153.0068 C6H3NO4- 1 153.0068 0.53
  214.9329 C6H4AsO4- 1 214.9331 -1.07
  243.9233 C6H3AsNO5- 1 243.9233 -0.05
  261.9339 C6H5AsNO6- 1 261.9338 0.32
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  106.9119 23345.6 68
  122.9068 8073.4 23
  123.0087 2095.8 6
  153.0068 21041.9 61
  214.9329 5143.2 15
  243.9233 340805.8 999
  261.9339 89586.4 262
//