ACCESSION: MSBNK-BAFG-CSL23111027597
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$SPLASH: splash10-0a4l-5910000000-01941e8603915839d385
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  39.0228 2.7 20
  41.0385 1.3 9
  65.0384 22.5 171
  77.0385 10.7 81
  79.0543 11.1 84
  89.0387 28.8 219
  90.0464 15.3 116
  91.054 123.9 946
  92.0493 3.2 24
  93.0577 3.3 25
  94.0653 17.3 132
  104.0489 3.3 25
  105.0461 3 22
  106.065 85.7 654
  107.073 130.8 999
  108.0806 2.5 19
  118.053 4 30
  119.0601 8.9 67
  120.0808 10.3 78
  121.076 68.7 524
  133.0761 17.9 136
  165.0692 4.9 37
  166.0662 1.8 13
  167.0733 8.8 67
  168.0771 2.9 22
  180.0797 2.5 19
  181.082 3 22
  182.0957 4.7 35
  183.1029 1.7 12
  192.0825 1.7 12
  193.077 5.7 43
  194.0843 9.9 75
  195.0905 2.4 18
  207.0901 4.1 31
  208.101 5.7 43
  209.1079 14.9 113
  210.1029 6.8 51
  211.1115 2 15
  224.1179 4.3 32
  226.1341 25.5 194
//