ACCESSION: MSBNK-LCSB-LU040603
RECORD_TITLE: (4-Aminophenyl)arsonic acid; 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 406
COMMENT: DATASET 20200303_ENTACT_RP_MIX503
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1277
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1275
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 2.487 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 6624481.75
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$SPLASH: splash10-0a4i-1900000000-3df46ace426e28e81d52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 1 65.0386 -0.32
  68.0495 C4H6N+ 1 68.0495 -0.22
  80.0494 C5H6N+ 1 80.0495 -1.2
  81.0574 C5H7N+ 1 81.0573 1.04
  82.065 C5H8N+ 1 82.0651 -1.89
  90.9158 AsO+ 1 90.916 -2.04
  92.0495 C6H6N+ 1 92.0495 -0.02
  93.0336 C6H5O+ 1 93.0335 0.79
  93.0574 C6H7N+ 1 93.0573 0.57
  108.0444 C6H6NO+ 1 108.0444 0.33
  109.0522 C6H7NO+ 1 109.0522 0.16
  110.06 C6H8NO+ 1 110.06 -0.15
  111.044 C6H7O2+ 1 111.0441 -0.26
  129.9857 AsH9NO2+ 1 129.9844 10.13
  141.9858 CH9AsNO2+ 1 141.9844 10.36
  143.9647 AsH7NO3+ 1 143.9636 7.35
  144.9729 AsH8NO3+ 1 144.9715 10.16
  153.9631 C5H5AsN+ 1 153.9632 -1.03
  153.9857 C2H9AsNO2+ 1 153.9844 8.9
  171.9732 C5H7AsNO+ 1 171.9738 -3.75
  181.9582 C6H5AsNO+ 1 181.9582 0.31
  199.9686 C6H7AsNO2+ 1 199.9687 -0.42
  217.9793 C6H9AsNO3+ 1 217.9793 0.1
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  65.0386 186883.1 90
  68.0495 22192.7 10
  80.0494 21335.4 10
  81.0574 3607.8 1
  82.065 3456.4 1
  90.9158 10277 4
  92.0495 322693.2 156
  93.0336 5930 2
  93.0574 7482.7 3
  108.0444 872795.4 422
  109.0522 2064121.8 999
  110.06 171512.7 83
  111.044 16216.6 7
  129.9857 65433.9 31
  141.9858 2762.1 1
  143.9647 3284.7 1
  144.9729 2288.1 1
  153.9631 10027.1 4
  153.9857 3724.8 1
  171.9732 3126 1
  181.9582 36298.8 17
  199.9686 6501.4 3
  217.9793 85946 41
//