ACCESSION: MSBNK-BAFG-CSL23111027593
RECORD_TITLE: o-Aminoazotoluene; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-0a4l-9600000000-694ed97f44e74bc2ac5a
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0232 8.6 88
  41.0388 3.1 31
  51.0231 3 30
  63.023 5.1 52
  64.031 2.6 26
  65.0384 60.9 624
  66.0455 1.4 14
  67.0539 1.7 17
  77.0386 28 287
  78.0343 2.5 25
  79.0544 13.3 136
  80.0496 1.9 19
  89.0387 85.2 873
  90.0464 29.4 301
  91.0541 97.4 999
  92.0493 3.9 40
  93.0576 8 82
  94.0653 28.3 290
  104.0495 6.6 67
  105.0446 5.6 57
  106.0649 93.6 960
  107.0728 77.1 790
  115.0537 1.6 16
  118.0529 2.9 29
  119.0607 6.5 66
  120.0807 2.6 26
  121.0757 38.6 395
  139.0541 1.5 15
  140.0505 1.3 13
  163.053 1.3 13
  164.061 1.3 13
  165.0698 6.2 63
  166.0656 3.7 37
  167.0729 8.1 83
  168.0701 2 20
  178.0785 1.2 12
  180.0807 3.6 36
  181.0761 1.9 19
  182.094 1.6 16
  183.0921 1.2 12
  191.0724 2 20
  192.0697 4 41
  193.0772 4.2 43
  194.0847 3.5 35
  195.0903 1.1 11
  196.0867 1.2 12
  207.0902 2.4 24
  209.1051 1.9 19
  210.1017 1.5 15
  224.1184 1.1 11
//