ACCESSION: MSBNK-BAFG-CSL23111027594
RECORD_TITLE: o-Aminoazotoluene; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05n3-9300000000-bc1f090db08eae1f4a2e
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  38.0153 1.7 14
  39.0228 22.4 185
  41.0386 5.5 45
  50.0151 1.3 10
  51.0228 9.6 79
  53.0386 1.5 12
  62.0148 1.4 11
  63.0227 11.3 93
  64.0308 6.6 54
  65.0383 77.9 646
  66.0464 1.9 15
  67.054 3 24
  77.0386 43.5 360
  78.034 4.3 35
  79.0541 10.8 89
  80.05 4.1 34
  89.0383 120.4 999
  90.0464 22.9 190
  91.0542 54 448
  92.0494 4 33
  93.0573 8.2 68
  94.0652 23.2 192
  102.0341 1.5 12
  104.049 5.2 43
  105.0457 6 49
  106.065 70.7 586
  107.0731 27.3 226
  115.0544 1.7 14
  118.0525 2.5 20
  119.0608 4.8 39
  120.0724 1.5 12
  121.0757 13.9 115
  139.0544 3.8 31
  140.053 2.5 20
  163.0546 1.5 12
  164.0637 1.9 15
  165.0691 5.2 43
  166.0659 4 33
  167.0723 5.6 46
  178.0696 1.2 9
  180.0794 2.6 21
  181.0768 1.2 9
  191.0687 1.9 15
  192.0675 2.9 24
  193.0772 2.1 17
//