ACCESSION: MSBNK-BAFG-CSL23111027595
RECORD_TITLE: o-Aminoazotoluene; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000i-9200000000-6c50c6201ff631d26456
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  37.0073 2 18
  38.0154 2.9 27
  39.0229 31 291
  40.0304 1.2 11
  41.0386 7.3 68
  42.034 1.5 14
  50.0152 3.4 31
  51.0231 16.8 157
  53.0386 1.6 15
  62.0158 4 37
  63.0229 17 159
  64.0309 8.5 79
  65.0385 66.5 624
  66.0463 1.5 14
  67.0542 2.4 22
  75.0237 2.2 20
  77.0389 41.7 391
  78.034 4 37
  79.0544 8 75
  80.0499 3 28
  89.0384 106.3 999
  90.0466 10.7 100
  91.0542 21.6 202
  92.0499 3.3 31
  93.057 7.8 73
  94.0652 10.5 98
  102.0347 1.2 11
  104.0497 3.3 31
  105.0448 4.4 41
  106.0651 37.2 349
  107.0728 7.4 69
  115.0543 2.3 21
  119.0607 4 37
  121.0759 3.9 36
  139.0549 2.5 23
  140.0515 2 18
  152.0606 1.4 13
  163.0552 1.6 15
  164.0595 1.4 13
  165.0701 3.2 30
  166.0639 4.3 40
  167.0716 1.6 15
  180.0794 1.6 15
  191.0651 1.3 12
  192.0693 2.7 25
//