ACCESSION: MSBNK-BAFG-CSL2311109285
RECORD_TITLE: Drometrizole; 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$NAME: Drometrizole
CH$COMPOUND_CLASS: Industrial_process
CH$FORMULA: C₁₃H₁₁N₃O
CH$EXACT_MASS: 225.0902
CH$SMILES: CC1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2
CH$IUPAC: InChI=1S/C13H11N3O/c1-9-6-7-13(17)12(8-9)16-14-10-4-2-3-5-11(10)15-16/h2-8,17H,1H3
CH$LINK: CAS 2440-22-4
CH$LINK: INCHIKEY MCPKSFINULVDNX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 15.201 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 226.0975
MS$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$SPLASH: splash10-004i-4910000000-4c575be46645baab3e4e
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  65.046 6.2 156
  77.0447 39.6 999
  79.0596 26.6 671
  80.0584 0.5 12
  92.054 4.1 103
  93.0641 0.5 12
  94.0692 1 25
  105.0471 4.1 103
  106.0555 3.3 83
  107.0515 25.8 650
  115.0577 0.7 17
  120.057 32.8 827
  127.0549 2.8 70
  128.0628 3.7 93
  129.0584 0.7 17
  130.0687 0.7 17
  140.0565 0.4 10
  141.0726 0.6 15
  143.0776 0.9 22
  151.0544 1 25
  152.0629 2.9 73
  153.0705 1.1 27
  154.0663 15.4 388
  155.0731 4.2 105
  156.0663 0.5 12
  164.0471 0.9 22
  165.0585 1 25
  167.0741 1.8 45
  168.082 1.7 42
  170.0977 0.6 15
  171.0781 0.5 12
  178.0688 1 25
  179.0705 1.1 27
  180.0808 4.1 103
  181.0751 7.5 189
  182.0606 1.1 27
  182.0854 3.6 90
  183.0687 12 302
  196.0792 0.6 15
  197.0808 1.4 35
  198.1018 1 25
  226.0983 15.9 401
//