ACCESSION: MSBNK-BAFG-CSL23111018936
RECORD_TITLE: 2-Methyl-4-(dimethylamino)azobenzene; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 2-Methyl-4-(dimethylamino)azobenzene
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₅H₁₇N₃
CH$EXACT_MASS: 239.1422
CH$SMILES: CC1=C(C=CC(=C1)N(C)C)N=NC2=CC=CC=C2
CH$IUPAC: InChI=1S/C15H17N3/c1-12-11-14(18(2)3)9-10-15(12)17-16-13-7-5-4-6-8-13/h4-11H,1-3H3
CH$LINK: CAS 54-88-6
CH$LINK: INCHIKEY QXTOLYZIJUDOIT-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.86 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 240.1501
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0059-6900000000-5fcaf8c5766c49e3f706
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  42.0338 6.3 2
  49.0068 6.5255 2
  50.0148 38.0795 17
  51.023 165.2854 75
  65.0383 27.2706 12
  76.8093 14.1188 6
  77.0386 2188.8865 999
  79.0539 49.5402 22
  80.0493 15.5548 7
  82.0646 25.7891 11
  90.0334 8.894 4
  91.0537 71.748 32
  92.0494 34.9152 15
  93.0574 74.3048 33
  94.0648 17.9416 8
  104.049 81.2733 37
  105.045 73.4715 33
  106.0649 111.7796 51
  107.0603 43.1985 19
  108.0799 23.6351 10
  116.0489 11.5534 5
  117.0571 6.9117 3
  118.0579 70.2154 32
  119.0713 58.6443 26
  120.0803 254.8401 116
  121.0834 38.1459 17
  122.0836 161.2166 73
  131.0595 19.4805 8
  132.0681 39.3865 17
  133.0761 676.5563 308
  133.6953 6.1931 2
  134.0964 906.2405 413
  135.1035 374.6797 171
  136.0986 34.1773 15
  137.107 67.1931 30
  145.0754 8.6513 3
  147.0915 573.0369 261
  148.0989 285.1863 130
  149.1068 10.5357 4
  167.0723 8.9612 4
  179.0716 7.9994 3
  180.0806 15.5766 7
  181.0773 12.3829 5
  182.0835 8.8873 4
  195.0907 42.0896 19
  196.1101 23.0413 10
  197.1188 10.0193 4
  207.0917 39.5891 18
  208.0982 13.9356 6
  209.1002 18.242 8
  210.1024 10.5261 4
  223.1224 51.0933 23
  224.1184 83.9468 38
  225.1255 29.6524 13
  240.1499 181.9501 83
//