ACCESSION: MSBNK-BAFG-CSL23111027596
RECORD_TITLE: o-Aminoazotoluene; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-000i-9100000000-e828d82b6a167ea843d5
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  37.0073 3.4 39
  38.0152 4.2 48
  39.0228 39.3 453
  40.0305 1 11
  41.0385 6.6 76
  42.0338 1.1 12
  50.0149 4.9 56
  51.0229 24.7 284
  53.0384 2 23
  62.0153 4.2 48
  63.0228 26.4 304
  64.031 7.9 91
  65.0384 42.8 493
  66.0465 2.2 25
  67.0535 1.5 17
  75.023 2.3 26
  77.0387 27.4 316
  78.0333 3.1 35
  79.0542 6.4 73
  80.0492 2.9 33
  89.0384 86.6 999
  90.0463 4 46
  91.0542 8.6 99
  92.0482 2.2 25
  93.057 5 57
  94.0652 3.3 38
  102.0361 1.2 13
  104.0499 1.6 18
  105.0452 2.3 26
  106.0652 15.9 183
  107.0729 2.2 25
  115.0542 2.1 24
  119.0607 1.5 17
  139.0551 2.7 31
  140.0496 1.8 20
  152.0612 1.3 14
  163.0552 1.6 18
  164.0542 1.7 19
  165.0689 1.3 14
  166.0642 1.6 18
  167.0717 1.3 14
  192.0706 1.2 13
//