ACCESSION: MSBNK-LCSB-LU131306
RECORD_TITLE: 4-Aminoazobenzene; 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 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 8954
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8952
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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 20474701.125
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$SPLASH: splash10-0002-9200000000-009fc6eea3c3d64a2b21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.01
  51.0229 C4H3+ 1 51.0229 -0.45
  53.0386 C4H5+ 1 53.0386 0.26
  65.0385 C5H5+ 1 65.0386 -0.45
  66.0464 C5H6+ 1 66.0464 -0.48
  67.0542 C5H7+ 1 67.0542 -0.61
  76.0306 C6H4+ 1 76.0308 -1.63
  77.0385 C6H5+ 1 77.0386 -0.62
  78.0338 C5H4N+ 1 78.0338 -0.71
  79.0416 C5H5N+ 1 79.0417 -0.54
  79.0542 C6H7+ 1 79.0542 -0.86
  80.0495 C5H6N+ 1 80.0495 0.21
  81.0699 C6H9+ 1 81.0699 0.32
  91.0543 C7H7+ 1 91.0542 0.92
  92.0494 C6H6N+ 1 92.0495 -0.36
  93.0573 C6H7N+ 1 93.0573 0.33
  94.0414 C4H4N3+ 1 94.04 14.76
  95.0491 C4H5N3+ 1 95.0478 13.92
  105.0447 C6H5N2+ 1 105.0447 0.03
  106.0525 C6H6N2+ 1 106.0525 -0.22
  106.065 C7H8N+ 1 106.0651 -1.11
  107.0492 C5H5N3+ 1 107.0478 13.18
  107.0604 C6H7N2+ 1 107.0604 0.32
  109.0649 C5H7N3+ 1 109.0634 12.88
  128.0621 C10H8+ 1 128.0621 0.54
  152.0619 C12H8+ 1 152.0621 -0.71
  154.0652 C11H8N+ 1 154.0651 0.55
  168.0807 C12H10N+ 1 168.0808 -0.52
  169.0645 C10H7N3+ 1 169.0634 6.03
  169.0886 C12H11N+ 1 169.0886 -0.23
  181.0762 C12H9N2+ 1 181.076 1.06
  196.0869 C12H10N3+ 1 196.0869 -0.2
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  50.0151 56726.3 10
  51.0229 56773.5 10
  53.0386 1882680.4 336
  65.0385 457703.2 81
  66.0464 51686.6 9
  67.0542 43351.8 7
  76.0306 8527 1
  77.0385 1662704.8 297
  78.0338 7745 1
  79.0416 85013.7 15
  79.0542 19127 3
  80.0495 24249.2 4
  81.0699 21532.1 3
  91.0543 12264.8 2
  92.0494 151808.9 27
  93.0573 354104.7 63
  94.0414 215862.9 38
  95.0491 5582759 999
  105.0447 2361160.2 422
  106.0525 170498.5 30
  106.065 29071.5 5
  107.0492 8100.4 1
  107.0604 16508.4 2
  109.0649 50538.3 9
  128.0621 10016.7 1
  152.0619 64726.4 11
  154.0652 9282.7 1
  168.0807 17149.7 3
  169.0645 6386.6 1
  169.0886 11865.4 2
  181.0762 8994.4 1
  196.0869 7253 1
//