ACCESSION: MSBNK-LCSB-LU131302
RECORD_TITLE: 4-Aminoazobenzene; 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 1313
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8989
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8988
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 4-Aminoazobenzene
CH$NAME: 4-phenyldiazenylaniline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₁N₃
CH$EXACT_MASS: 197.0953
CH$SMILES: C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N
CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2
CH$LINK: CAS 60-09-3
CH$LINK: CHEBI 233869
CH$LINK: PUBCHEM CID:6051
CH$LINK: INCHIKEY QPQKUYVSJWQSDY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10447135

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

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18104298
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$SPLASH: splash10-0002-4900000000-22efec3dfdaf5733b5f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 2.32
  53.0386 C4H5+ 1 53.0386 0.4
  65.0387 C5H5+ 1 65.0386 1.31
  68.0495 C4H6N+ 1 68.0495 -0.13
  77.0385 C6H5+ 1 77.0386 -1.32
  79.0542 C6H7+ 1 79.0542 0
  81.07 C6H9+ 1 81.0699 1.08
  92.0494 C6H6N+ 1 92.0495 -0.69
  93.0573 C6H7N+ 1 93.0573 0.33
  94.0414 C4H4N3+ 1 94.04 14.76
  95.0491 C4H5N3+ 1 95.0478 14.08
  105.0447 C6H5N2+ 1 105.0447 0.03
  109.0647 C5H7N3+ 1 109.0634 11.83
  120.0557 C6H6N3+ 1 120.0556 0.31
  128.062 C10H8+ 1 128.0621 -0.77
  153.0698 C12H9+ 1 153.0699 -0.68
  169.0887 C12H11N+ 1 169.0886 0.31
  170.0968 C12H12N+ 1 170.0964 2.12
  181.0763 C12H9N2+ 1 181.076 1.65
  198.1025 C12H12N3+ 1 198.1026 -0.15
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.023 9889.3 1
  53.0386 1068323.4 137
  65.0387 9186.7 1
  68.0495 24280.3 3
  77.0385 370828.1 47
  79.0542 8057.8 1
  81.07 18316.7 2
  92.0494 97316.2 12
  93.0573 79554.3 10
  94.0414 101513.9 13
  95.0491 3118319.2 401
  105.0447 1675981.9 215
  109.0647 26318.4 3
  120.0557 16399.8 2
  128.062 7848.3 1
  153.0698 30725.8 3
  169.0887 23965.4 3
  170.0968 13997.6 1
  181.0763 12175.8 1
  198.1025 7754754.5 999
//