ACCESSION: MSBNK-Eawag-EQ308804
RECORD_TITLE: Azobenzol; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-d4f80889d10fe914f6d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.43
  53.0387 C4H5+ 1 53.0386 2.33
  55.0179 C3H3O+ 1 55.0178 1.07
  55.0543 C4H7+ 1 55.0542 1.7
  57.0336 C3H5O+ 1 57.0335 1.73
  57.0699 C4H9+ 1 57.0699 0.93
  59.0492 C3H7O+ 1 59.0491 1.16
  65.0386 C5H5+ 1 65.0386 0.67
  67.0542 C5H7+ 1 67.0542 0.35
  69.0699 C5H9+ 1 69.0699 0.05
  71.0491 C4H7O+ 1 71.0491 -0.3
  71.0855 C5H11+ 1 71.0855 0.05
  72.0444 C3H6NO+ 1 72.0444 0
  73.0285 C3H5O2+ 1 73.0284 0.74
  73.0648 C4H9O+ 1 73.0648 0.39
  77.0384 C6H5+ 1 77.0386 -1.9
  79.0543 C6H7+ 1 79.0542 0.42
  81.0699 C6H9+ 1 81.0699 0.53
  83.0492 C5H7O+ 1 83.0491 0.47
  83.0856 C6H11+ 1 83.0855 0.4
  85.0285 C4H5O2+ 1 85.0284 1.11
  85.0648 C5H9O+ 1 85.0648 0.22
  89.0597 C4H9O2+ 1 89.0597 -0.07
  91.0541 C7H7+ 1 91.0542 -1.06
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0699 C7H9+ 1 93.0699 0.36
  95.0492 C6H7O+ 1 95.0491 0.3
  95.0855 C7H11+ 1 95.0855 0.14
  97.0648 C6H9O+ 1 97.0648 0.5
  99.0441 C5H7O2+ 1 99.0441 0.45
  99.0804 C6H11O+ 1 99.0804 -0.11
  100.0757 C5H10NO+ 1 100.0757 0.4
  101.0597 C5H9O2+ 1 101.0597 -0.16
  105.0336 C7H5O+ 1 105.0335 1.04
  105.0448 C6H5N2+ 1 105.0447 0.72
  105.07 C8H9+ 1 105.0699 0.89
  107.0492 C7H7O+ 1 107.0491 0.55
  107.0856 C8H11+ 1 107.0855 0.59
  109.0649 C7H9O+ 1 109.0648 0.9
  111.0441 C6H7O2+ 1 111.0441 0.49
  111.0805 C7H11O+ 1 111.0804 0.89
  113.0597 C6H9O2+ 1 113.0597 0.39
  114.066 C4H8N3O+ 1 114.0662 -2
  115.0542 C9H7+ 1 115.0542 -0.41
  117.07 C9H9+ 1 117.0699 0.97
  119.0857 C9H11+ 1 119.0855 1.37
  121.0647 C8H9O+ 1 121.0648 -0.92
  123.0804 C8H11O+ 1 123.0804 -0.66
  125.0597 C7H9O2+ 1 125.0597 -0.05
  127.0755 C7H11O2+ 1 127.0754 1.21
  129.0699 C10H9+ 1 129.0699 0.41
  130.0734 C5H10N2O2+ 1 130.0737 -2.45
  135.0804 C9H11O+ 1 135.0804 -0.01
  139.0754 C8H11O2+ 1 139.0754 0.53
  142.078 C11H10+ 1 142.0777 1.82
  143.0858 C11H11+ 1 143.0855 1.7
  155.0858 C12H11+ 1 155.0855 2.02
  156.0801 C11H10N+ 1 156.0808 -4.33
  182.0841 C12H10N2+ 1 182.0838 1.26
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  53.0023 5744 21
  53.0387 3114.5 11
  55.0179 1152 4
  55.0543 22063.2 81
  57.0336 2254.2 8
  57.0699 15063 55
  59.0492 3670.4 13
  65.0386 8674.1 32
  67.0542 23647.1 87
  69.0699 270509.3 999
  71.0491 11507.4 42
  71.0855 3982.8 14
  72.0444 6179.2 22
  73.0285 1233.5 4
  73.0648 1018.9 3
  77.0384 4165.1 15
  79.0543 13245.5 48
  81.0699 24625.2 90
  83.0492 8682.8 32
  83.0856 32829.6 121
  85.0285 896.3 3
  85.0648 5656.7 20
  89.0597 968.3 3
  91.0541 7913.4 29
  92.0495 38761.2 143
  93.0699 24053.8 88
  95.0492 42519.2 157
  95.0855 14585.6 53
  97.0648 12615.5 46
  99.0441 2930.7 10
  99.0804 2562.3 9
  100.0757 7109.5 26
  101.0597 778.3 2
  105.0336 8988.7 33
  105.0448 19120.3 70
  105.07 3584.3 13
  107.0492 958.5 3
  107.0856 16173.6 59
  109.0649 4917 18
  111.0441 17211.6 63
  111.0805 8525.3 31
  113.0597 789 2
  114.066 994.1 3
  115.0542 1180 4
  117.07 772.4 2
  119.0857 1160 4
  121.0647 4207 15
  123.0804 4379.3 16
  125.0597 3390.7 12
  127.0755 568.8 2
  129.0699 3510.1 12
  130.0734 3022.8 11
  135.0804 4286 15
  139.0754 3865.5 14
  142.078 2105.1 7
  143.0858 2868.4 10
  155.0858 667.5 2
  156.0801 640.8 2
  182.0841 1077.2 3
//