ACCESSION: MSBNK-Eawag-EQ308803
RECORD_TITLE: Azobenzol; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3088

CH$NAME: Azobenzol
CH$NAME: Fentoxan
CH$NAME: [(Z)-Phenyl-NNO-azoxy]benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₀N₂O
CH$EXACT_MASS: 198.07931
CH$SMILES: c1(\[N+](=N\c2ccccc2)[O-])ccccc1
CH$IUPAC: InChI=1S/C12H10N2O/c15-14(12-9-5-2-6-10-12)13-11-7-3-1-4-8-11/h1-10H
CH$LINK: CAS 495-48-7
CH$LINK: CHEBI 51866
CH$LINK: PUBCHEM CID:10316
CH$LINK: INCHIKEY GAUZCKBSTZFWCT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9894
CH$LINK: COMPTOX DTXSID0024555

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 149.0234
MS$FOCUSED_ION: PRECURSOR_M/Z 199.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-014i-9200000000-53f01307ef473ea1f560
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.81
  53.0386 C4H5+ 1 53.0386 1.2
  55.0543 C4H7+ 1 55.0542 1.51
  57.0336 C3H5O+ 1 57.0335 1.56
  57.07 C4H9+ 1 57.0699 1.46
  59.0492 C3H7O+ 1 59.0491 1.67
  65.0386 C5H5+ 1 65.0386 0.82
  67.0542 C5H7+ 1 67.0542 0.35
  69.0699 C5H9+ 1 69.0699 0.05
  71.0491 C4H7O+ 1 71.0491 -0.3
  71.0856 C5H11+ 1 71.0855 0.61
  72.0444 C3H6NO+ 1 72.0444 0.41
  73.0284 C3H5O2+ 1 73.0284 0.33
  73.0648 C4H9O+ 1 73.0648 0.26
  77.0385 C6H5+ 1 77.0386 -1.51
  79.0542 C6H7+ 1 79.0542 0.17
  81.0699 C6H9+ 1 81.0699 0.41
  83.0491 C5H7O+ 1 83.0491 -0.02
  83.0856 C6H11+ 1 83.0855 0.4
  85.0285 C4H5O2+ 1 85.0284 1.11
  85.0649 C5H9O+ 1 85.0648 0.69
  87.0806 C5H11O+ 1 87.0804 1.36
  89.0598 C4H9O2+ 1 89.0597 0.72
  91.0542 C7H7+ 1 91.0542 -0.84
  92.0495 C6H6N+ 1 92.0495 -0.17
  93.0699 C7H9+ 1 93.0699 -0.07
  95.0492 C6H7O+ 1 95.0491 0.3
  95.0855 C7H11+ 1 95.0855 0.14
  97.0283 C5H5O2+ 1 97.0284 -1.3
  97.0649 C6H9O+ 1 97.0648 0.81
  99.0441 C5H7O2+ 1 99.0441 0.24
  99.0805 C6H11O+ 1 99.0804 0.19
  100.0758 C5H10NO+ 1 100.0757 1
  101.0597 C5H9O2+ 1 101.0597 0.14
  105.0335 C7H5O+ 1 105.0335 0.27
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.0699 C8H9+ 1 105.0699 -0.25
  107.0856 C8H11+ 1 107.0855 0.5
  109.0646 C7H9O+ 1 109.0648 -1.66
  111.0441 C6H7O2+ 1 111.0441 0.58
  111.0804 C7H11O+ 1 111.0804 -0.01
  113.0596 C6H9O2+ 1 113.0597 -0.94
  114.0661 C4H8N3O+ 1 114.0662 -1.21
  115.0754 C6H11O2+ 1 115.0754 0.12
  117.07 C9H9+ 1 117.0699 0.8
  119.0856 C9H11+ 1 119.0855 0.61
  121.0285 C7H5O2+ 1 121.0284 0.37
  121.0647 C8H9O+ 1 121.0648 -0.51
  123.0804 C8H11O+ 1 123.0804 -0.26
  125.0596 C7H9O2+ 1 125.0597 -0.61
  129.0699 C10H9+ 1 129.0699 0.03
  130.0735 C5H10N2O2+ 1 130.0737 -1.3
  135.0805 C9H11O+ 1 135.0804 0.21
  139.0755 C8H11O2+ 1 139.0754 1.18
  142.0779 C11H10+ 1 142.0777 1.25
  143.0857 C11H11+ 1 143.0855 1.07
  156.081 C11H10N+ 1 156.0808 1.44
  163.0757 C10H11O2+ 1 163.0754 1.86
  182.0838 C12H10N2+ 1 182.0838 -0.44
  199.0869 C12H11N2O+ 1 199.0866 1.61
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  53.0023 2476.6 7
  53.0386 1059.8 3
  55.0543 11431.8 34
  57.0336 2582.7 7
  57.07 13094.9 39
  59.0492 2882.2 8
  65.0386 2771.3 8
  67.0542 19934.2 60
  69.0699 327720 999
  71.0491 16051.2 48
  71.0856 7360.8 22
  72.0444 4540.9 13
  73.0284 1005.7 3
  73.0648 2636.8 8
  77.0385 5310.8 16
  79.0542 11304.1 34
  81.0699 24050.1 73
  83.0491 7381.8 22
  83.0856 42396.2 129
  85.0285 969.2 2
  85.0649 8019.8 24
  87.0806 471.2 1
  89.0598 3671.8 11
  91.0542 4979.4 15
  92.0495 46015.8 140
  93.0699 19342.1 58
  95.0492 31844.4 97
  95.0855 17483.8 53
  97.0283 849 2
  97.0649 16087.1 49
  99.0441 3340.7 10
  99.0805 4591.1 13
  100.0758 11402.8 34
  101.0597 930.2 2
  105.0335 7679.1 23
  105.0448 22268 67
  105.0699 2879.8 8
  107.0856 21482.1 65
  109.0646 3888 11
  111.0441 20972.9 63
  111.0804 10930.5 33
  113.0596 1292.2 3
  114.0661 914.1 2
  115.0754 698.7 2
  117.07 1211.5 3
  119.0856 2134.2 6
  121.0285 2048 6
  121.0647 3468 10
  123.0804 4782.4 14
  125.0596 3217 9
  129.0699 2893 8
  130.0735 4057.4 12
  135.0805 3854.6 11
  139.0755 6923.7 21
  142.0779 835.3 2
  143.0857 3000 9
  156.081 738.3 2
  163.0757 2168.4 6
  182.0838 5722.7 17
  199.0869 1176.4 3
//