MassBank Record: LU040656

Home Search Record Index Data Privacy Imprint

(4-Aminophenyl)arsonic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU040656
RECORD_TITLE: (4-Aminophenyl)arsonic acid; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 695
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 693

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 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 2.437 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 63.9624
MS$FOCUSED_ION: PRECURSOR_M/Z 215.9647
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1832818.395996
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$SPLASH: splash10-0a4i-0900000000-7d7f52ecce479fe7ba18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9884 NO3- 1 61.9884 0.12
  106.912 AsO2- 1 106.912 0
  122.9069 AsO3- 1 122.9069 0.18
  123.9147 AsHO3- 1 123.9147 -0.22
  124.9222 AsH2O3- 1 124.9225 -3
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  61.9884 3284 2
  106.912 1206972.4 999
  122.9069 483960.7 400
  123.9147 43649.7 36
  124.9222 5163.4 4
//