ACCESSION: MSBNK-BAFG-CSL23111027591
RECORD_TITLE: o-Aminoazotoluene; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0a4l-3920000000-f6e5faf9bb3ab9a1cbd0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0386 8.3 28
  79.0542 11.2 38
  89.039 12.7 43
  90.0466 7 23
  91.0542 248.1 842
  92.0496 4.7 15
  93.0581 3.3 11
  94.0655 13.5 45
  106.0652 111.5 378
  107.0728 294.2 999
  108.0808 6.2 21
  118.0532 5.8 19
  119.0604 18.4 62
  120.0805 23.2 78
  121.076 152.6 518
  133.0761 56.7 192
  165.0711 6.1 20
  166.077 3.3 11
  167.0737 12.1 41
  168.0749 5.6 19
  180.0823 3 10
  181.0812 7.7 26
  182.0965 10.3 34
  183.104 5.9 20
  192.0807 3.7 12
  193.0778 8.3 28
  194.0844 30.1 102
  195.0915 5.8 19
  196.0866 5 16
  207.0915 6.7 22
  208.1001 18.1 61
  209.1075 51.4 174
  210.1029 13.9 47
  211.1109 5.9 20
  224.1187 13 44
  226.1339 84 285
//