ACCESSION: MSBNK-Eawag-EQ308805
RECORD_TITLE: Azobenzol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-7ba5856c84db25e27619
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.24
  53.0387 C4H5+ 1 53.0386 2.33
  55.0543 C4H7+ 1 55.0542 2.06
  57.0336 C3H5O+ 1 57.0335 1.38
  57.0699 C4H9+ 1 57.0699 1.11
  59.0492 C3H7O+ 1 59.0491 0.99
  65.0386 C5H5+ 1 65.0386 0.82
  66.0465 C5H6+ 1 66.0464 1.64
  67.0542 C5H7+ 1 67.0542 0.35
  69.0699 C5H9+ 1 69.0699 0.19
  71.0491 C4H7O+ 1 71.0491 -0.3
  71.0855 C5H11+ 1 71.0855 -0.24
  72.0445 C3H6NO+ 1 72.0444 0.97
  73.0284 C3H5O2+ 1 73.0284 -0.22
  73.0648 C4H9O+ 1 73.0648 0.39
  77.0386 C6H5+ 1 77.0386 0.43
  79.0543 C6H7+ 1 79.0542 0.55
  81.0699 C6H9+ 1 81.0699 0.53
  83.0492 C5H7O+ 1 83.0491 0.59
  83.0856 C6H11+ 1 83.0855 0.4
  85.0284 C4H5O2+ 1 85.0284 -0.07
  85.0648 C5H9O+ 1 85.0648 -0.49
  89.0598 C4H9O2+ 1 89.0597 1.17
  91.0542 C7H7+ 1 91.0542 -0.29
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0699 C7H9+ 1 93.0699 0.14
  95.0492 C6H7O+ 1 95.0491 0.41
  95.0856 C7H11+ 1 95.0855 0.66
  97.0075 C8H+ 1 97.0073 2.51
  97.0286 C5H5O2+ 1 97.0284 1.8
  97.0649 C6H9O+ 1 97.0648 0.6
  99.0442 C5H7O2+ 1 99.0441 1.66
  99.0804 C6H11O+ 1 99.0804 -0.62
  100.0757 C5H10NO+ 1 100.0757 -0.3
  105.0335 C7H5O+ 1 105.0335 0.37
  105.0448 C6H5N2+ 1 105.0447 1
  105.0699 C8H9+ 1 105.0699 -0.06
  107.0855 C8H11+ 1 107.0855 0.03
  109.0647 C7H9O+ 1 109.0648 -1.02
  111.044 C6H7O2+ 1 111.0441 -0.23
  111.0804 C7H11O+ 1 111.0804 -0.19
  113.0597 C6H9O2+ 1 113.0597 -0.49
  114.0661 C4H8N3O+ 1 114.0662 -0.69
  115.0541 C9H7+ 1 115.0542 -1.19
  117.07 C9H9+ 1 117.0699 0.63
  119.0856 C9H11+ 1 119.0855 0.28
  121.0648 C8H9O+ 1 121.0648 0.4
  123.0804 C8H11O+ 1 123.0804 -0.42
  125.0599 C7H9O2+ 1 125.0597 1.47
  128.0619 C10H8+ 1 128.0621 -0.87
  129.0657 C5H9N2O2+ 1 129.0659 -0.88
  129.07 C10H9+ 1 129.0699 1.19
  130.0734 C5H10N2O2+ 1 130.0737 -1.91
  135.0803 C9H11O+ 1 135.0804 -1.19
  142.078 C11H10+ 1 142.0777 1.89
  143.0856 C11H11+ 1 143.0855 0.3
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  53.0023 6475.3 31
  53.0387 3336.8 16
  55.0543 27363.6 132
  57.0336 2613.2 12
  57.0699 13424.7 64
  59.0492 5160.2 24
  65.0386 16949.3 81
  66.0465 684.5 3
  67.0542 28378 137
  69.0699 206643.6 999
  71.0491 7903.7 38
  71.0855 3007.6 14
  72.0445 5325.6 25
  73.0284 2923.8 14
  73.0648 1158.1 5
  77.0386 5677 27
  79.0543 17588.5 85
  81.0699 21480.9 103
  83.0492 7579.1 36
  83.0856 19617.3 94
  85.0284 1614 7
  85.0648 3974 19
  89.0598 595.7 2
  91.0542 11787.6 56
  92.0495 29884 144
  93.0699 17913.7 86
  95.0492 57274.1 276
  95.0856 11516.1 55
  97.0075 868.7 4
  97.0286 1079.3 5
  97.0649 8539.7 41
  99.0442 823.9 3
  99.0804 1237.2 5
  100.0757 3017.7 14
  105.0335 5925.6 28
  105.0448 13240.9 64
  105.0699 5800 28
  107.0855 10515.9 50
  109.0647 3877.4 18
  111.044 10757.4 52
  111.0804 4724.7 22
  113.0597 691 3
  114.0661 868.8 4
  115.0541 3582.5 17
  117.07 2822.9 13
  119.0856 631.1 3
  121.0648 891.7 4
  123.0804 3348.1 16
  125.0599 804.5 3
  128.0619 1243.2 6
  129.0657 627.7 3
  129.07 3816.2 18
  130.0734 2916.4 14
  135.0803 1513.7 7
  142.078 4121.3 19
  143.0856 2496.3 12
//