ACCESSION: MSBNK-BAFG-CSL23111027592
RECORD_TITLE: o-Aminoazotoluene; 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$NAME: o-Aminoazotoluene
CH$COMPOUND_CLASS:
CH$FORMULA: C₁₄H₁₅N₃
CH$EXACT_MASS: 225.1266
CH$SMILES: CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C
CH$IUPAC: InChI=1S/C14H15N3/c1-10-5-3-4-6-14(10)17-16-12-7-8-13(15)11(2)9-12/h3-9H,15H2,1-2H3
CH$LINK: CAS 97-56-3
CH$LINK: INCHIKEY PFRYFZZSECNQOL-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF X500R SCIEX
AC$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 13.733 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$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$SPLASH: splash10-0a4l-6900000000-78fe23d43e5b2941fce1
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  39.0225 2.9 15
  65.0385 34.3 185
  77.039 12.3 66
  78.0341 1.9 10
  79.0541 17.4 94
  89.0387 40.7 220
  90.0463 23.6 127
  91.0541 180.5 976
  92.0493 3.8 20
  93.0574 4.8 25
  94.0653 26.4 142
  104.0499 5.8 31
  105.0456 3.5 18
  106.0651 115.8 626
  107.0728 184.6 999
  118.0528 5.4 29
  119.06 10.9 58
  120.0807 9.7 52
  121.0758 93.8 507
  133.0763 7.5 40
  165.0702 8.6 46
  166.0675 2.4 12
  167.0727 12 64
  168.0702 4 21
  180.0806 3.6 19
  182.0934 4.2 22
  192.0763 3.4 18
  193.0764 12.5 67
  194.0841 10.9 58
  195.0908 2.9 15
  196.0884 1.9 10
  207.0921 3.6 19
  208.0995 3.2 17
  209.1061 6.4 34
  210.1024 6.8 36
  224.1195 2.9 15
//