ACCESSION: MSBNK-LCSB-LU040602
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 1272
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1269
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 2.514 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 5478983.8125
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$SPLASH: splash10-0a4i-0930000000-0f2d5b97dd166482599a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.42
  68.0495 C4H6N+ 1 68.0495 0.92
  79.0178 C5H3O+ 1 79.0178 -0.94
  80.0493 C5H6N+ 1 80.0495 -2.73
  92.0495 C6H6N+ 1 92.0495 0.13
  93.0573 C6H7N+ 1 93.0573 -0.18
  96.0445 C5H6NO+ 1 96.0444 1.03
  108.0445 C6H6NO+ 1 108.0444 0.82
  109.0523 C6H7NO+ 1 109.0522 0.71
  110.0601 C6H8NO+ 1 110.06 0.4
  111.0441 C6H7O2+ 1 111.0441 0.21
  125.9908 CH9AsNO+ 1 125.9895 10.55
  129.9856 AsH9NO2+ 1 129.9844 9.16
  171.9734 C5H7AsNO+ 1 171.9738 -2.41
  181.9584 C6H5AsNO+ 1 181.9582 1.07
  199.9689 C6H7AsNO2+ 1 199.9687 0.72
  213.9483 C6H5AsNO3+ 1 213.948 1.48
  217.9794 C6H9AsNO3+ 1 217.9793 0.5
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  65.0385 15311.5 7
  68.0495 12229.6 5
  79.0178 2503.5 1
  80.0493 2194.4 1
  92.0495 70047.6 33
  93.0573 2634.2 1
  96.0445 2240.1 1
  108.0445 393463.2 189
  109.0523 2077219.9 999
  110.0601 68764.8 33
  111.0441 2893.8 1
  125.9908 2934.4 1
  129.9856 17169.9 8
  171.9734 4949 2
  181.9584 39534.5 19
  199.9689 65882.2 31
  213.9483 2280 1
  217.9794 1011361 486
//