ACCESSION: MSBNK-Eawag-EQ308801
RECORD_TITLE: Azobenzol; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-014i-9300000000-c62871715b13791dd788
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.25
  55.0542 C4H7+ 1 55.0542 -0.3
  57.0336 C3H5O+ 1 57.0335 1.38
  57.0699 C4H9+ 1 57.0699 0.76
  59.0492 C3H7O+ 1 59.0491 1.5
  65.0387 C5H5+ 1 65.0386 1.44
  67.0542 C5H7+ 1 67.0542 0.05
  69.0699 C5H9+ 1 69.0699 -0.1
  71.0491 C4H7O+ 1 71.0491 -0.58
  71.0855 C5H11+ 1 71.0855 -0.24
  72.0444 C3H6NO+ 1 72.0444 0.69
  73.0283 C3H5O2+ 1 73.0284 -1.18
  73.0648 C4H9O+ 1 73.0648 0.39
  77.0384 C6H5+ 1 77.0386 -1.77
  79.0543 C6H7+ 1 79.0542 0.42
  81.0699 C6H9+ 1 81.0699 0.29
  83.0491 C5H7O+ 1 83.0491 0.11
  83.0855 C6H11+ 1 83.0855 0.16
  85.0648 C5H9O+ 1 85.0648 -0.25
  87.044 C4H7O2+ 1 87.0441 -0.53
  89.0598 C4H9O2+ 1 89.0597 0.72
  92.0494 C6H6N+ 1 92.0495 -0.28
  93.0699 C7H9+ 1 93.0699 -0.29
  95.0491 C6H7O+ 1 95.0491 -0.54
  95.0856 C7H11+ 1 95.0855 0.35
  97.0648 C6H9O+ 1 97.0648 -0.12
  99.044 C5H7O2+ 1 99.0441 -0.16
  99.0805 C6H11O+ 1 99.0804 1
  100.0757 C5H10NO+ 1 100.0757 -0.1
  101.0598 C5H9O2+ 1 101.0597 0.63
  105.0335 C7H5O+ 1 105.0335 -0.01
  105.0448 C6H5N2+ 1 105.0447 0.34
  107.0856 C8H11+ 1 107.0855 0.31
  109.0647 C7H9O+ 1 109.0648 -1.11
  111.0441 C6H7O2+ 1 111.0441 0.22
  113.0599 C6H9O2+ 1 113.0597 1.54
  114.0663 C4H8N3O+ 1 114.0662 0.63
  115.0752 C6H11O2+ 1 115.0754 -1.1
  119.0855 C9H11+ 1 119.0855 -0.48
  121.0647 C8H9O+ 1 121.0648 -0.92
  123.0805 C8H11O+ 1 123.0804 0.72
  125.0596 C7H9O2+ 1 125.0597 -1.01
  127.0754 C7H11O2+ 1 127.0754 0.5
  129.0699 C10H9+ 1 129.0699 0.1
  135.0805 C9H11O+ 1 135.0804 0.51
  139.0753 C8H11O2+ 1 139.0754 -0.55
  143.0853 C11H11+ 1 143.0855 -1.86
  163.0751 C10H11O2+ 1 163.0754 -1.51
  169.0882 C12H11N+ 1 169.0886 -2.19
  182.0839 C12H10N2+ 1 182.0838 0.22
  199.0864 C12H11N2O+ 1 199.0866 -0.75
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0386 596 2
  55.0542 4003.1 19
  57.0336 737.6 3
  57.0699 7225.7 35
  59.0492 1324.2 6
  65.0387 662.5 3
  67.0542 7373.7 36
  69.0699 204464.5 999
  71.0491 16121.4 78
  71.0855 6878.7 33
  72.0444 833.9 4
  73.0283 1328.5 6
  73.0648 684.8 3
  77.0384 2154.9 10
  79.0543 3991.3 19
  81.0699 12694.8 62
  83.0491 3930.5 19
  83.0855 31334.8 153
  85.0648 11192.8 54
  87.044 679.2 3
  89.0598 6887.8 33
  92.0494 44921.9 219
  93.0699 10469.9 51
  95.0491 8916.9 43
  95.0856 12678.6 61
  97.0648 11800.6 57
  99.044 3584.1 17
  99.0805 4215.1 20
  100.0757 8609.9 42
  101.0598 1176.9 5
  105.0335 8814.8 43
  105.0448 5721.3 27
  107.0856 16937.9 82
  109.0647 1580.6 7
  111.0441 28538.2 139
  113.0599 1203.5 5
  114.0663 1152.1 5
  115.0752 2434.7 11
  119.0855 1198.6 5
  121.0647 3148.3 15
  123.0805 5389.2 26
  125.0596 4778.6 23
  127.0754 891.1 4
  129.0699 1349.5 6
  135.0805 3642.3 17
  139.0753 8708.1 42
  143.0853 1281.9 6
  163.0751 4490.2 21
  169.0882 791.2 3
  182.0839 19101.7 93
  199.0864 30206.8 147
//