ACCESSION: MSBNK-Eawag-EQ308806
RECORD_TITLE: Azobenzol; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-014i-9100000000-c5240795d83c8e63dc7d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 2.06
  53.0387 C4H5+ 1 53.0386 1.95
  55.018 C3H3O+ 1 55.0178 2.16
  55.0543 C4H7+ 1 55.0542 1.51
  57.0335 C3H5O+ 1 57.0335 0.86
  57.0699 C4H9+ 1 57.0699 0.76
  59.0492 C3H7O+ 1 59.0491 0.83
  65.0386 C5H5+ 1 65.0386 0.21
  66.0464 C5H6+ 1 66.0464 0.28
  67.0542 C5H7+ 1 67.0542 0.2
  69.0699 C5H9+ 1 69.0699 0.05
  71.0491 C4H7O+ 1 71.0491 -0.72
  72.0444 C3H6NO+ 1 72.0444 -0.42
  73.0285 C3H5O2+ 1 73.0284 1.02
  73.0649 C4H9O+ 1 73.0648 1.08
  77.0385 C6H5+ 1 77.0386 -0.99
  79.0542 C6H7+ 1 79.0542 0.3
  81.0699 C6H9+ 1 81.0699 0.53
  83.0491 C5H7O+ 1 83.0491 -0.74
  83.0855 C6H11+ 1 83.0855 -0.56
  85.0649 C5H9O+ 1 85.0648 0.81
  91.0542 C7H7+ 1 91.0542 -0.73
  92.0495 C6H6N+ 1 92.0495 0.05
  93.0699 C7H9+ 1 93.0699 0.47
  95.0491 C6H7O+ 1 95.0491 0.09
  95.0855 C7H11+ 1 95.0855 0.24
  97.0076 C8H+ 1 97.0073 2.92
  97.0648 C6H9O+ 1 97.0648 -0.01
  99.0442 C5H7O2+ 1 99.0441 1.05
  99.0804 C6H11O+ 1 99.0804 -0.11
  100.0756 C5H10NO+ 1 100.0757 -0.9
  105.0335 C7H5O+ 1 105.0335 0.37
  105.0448 C6H5N2+ 1 105.0447 0.43
  105.07 C8H9+ 1 105.0699 0.7
  107.0492 C7H7O+ 1 107.0491 0.46
  107.0856 C8H11+ 1 107.0855 0.96
  109.0647 C7H9O+ 1 109.0648 -1.3
  111.0442 C6H7O2+ 1 111.0441 1.03
  111.0803 C7H11O+ 1 111.0804 -1.36
  115.0542 C9H7+ 1 115.0542 -0.23
  117.0699 C9H9+ 1 117.0699 0.46
  119.0856 C9H11+ 1 119.0855 0.28
  121.0281 C7H5O2+ 1 121.0284 -2.2
  121.0647 C8H9O+ 1 121.0648 -0.75
  123.0804 C8H11O+ 1 123.0804 -0.42
  128.0621 C10H8+ 1 128.0621 0.3
  129.0655 C5H9N2O2+ 1 129.0659 -2.59
  129.07 C10H9+ 1 129.0699 1.19
  130.0733 C5H10N2O2+ 1 130.0737 -3.22
  142.0777 C11H10+ 1 142.0777 0.2
  143.0856 C11H11+ 1 143.0855 0.16
  155.0856 C12H11+ 1 155.0855 0.67
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0023 8942 74
  53.0387 5658.3 46
  55.018 3000.5 24
  55.0543 37231.3 309
  57.0335 2178.7 18
  57.0699 10359.8 85
  59.0492 2628.1 21
  65.0386 25325.6 210
  66.0464 632.2 5
  67.0542 28968.6 240
  69.0699 120368.7 999
  71.0491 5263.1 43
  72.0444 6082.4 50
  73.0285 1245.7 10
  73.0649 943.3 7
  77.0385 5928 49
  79.0542 20364.2 169
  81.0699 16839.8 139
  83.0491 4401.6 36
  83.0855 7644.9 63
  85.0649 2417.8 20
  91.0542 15729 130
  92.0495 20177.4 167
  93.0699 13501.6 112
  95.0491 64932.6 538
  95.0855 6461.4 53
  97.0076 4788 39
  97.0648 5349.8 44
  99.0442 1037.9 8
  99.0804 950.6 7
  100.0756 1106.7 9
  105.0335 3435 28
  105.0448 10489.1 87
  105.07 5889 48
  107.0492 575.2 4
  107.0856 5592.6 46
  109.0647 2560.1 21
  111.0442 7006.9 58
  111.0803 1319.4 10
  115.0542 6443 53
  117.0699 1275.4 10
  119.0856 1029.1 8
  121.0281 627.2 5
  121.0647 826 6
  123.0804 1189.1 9
  128.0621 3829.7 31
  129.0655 798.6 6
  129.07 2933.6 24
  130.0733 2487 20
  142.0777 4750.4 39
  143.0856 888.3 7
  155.0856 938.6 7
//