ACCESSION: MSBNK-LCSB-LU042256
RECORD_TITLE: 4-Hydroxy-3-nitrophenylarsonic 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 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 1752
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1751
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 761406.0709229
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$SPLASH: splash10-0aba-4900000000-e06062822032176d51c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9983 C3HO2- 1 68.9982 0.77
  69.0346 C4H5O- 1 69.0346 0.64
  95.0139 C5H3O2- 1 95.0139 0.36
  106.912 AsO2- 1 106.912 0.07
  122.9069 AsO3- 1 122.9069 0.49
  123.0088 C6H3O3- 1 123.0088 0.34
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  68.9983 6002.8 59
  69.0346 4289.9 42
  95.0139 69835 696
  106.912 100137.2 999
  122.9069 43859 437
  123.0088 23959 239
//