ACCESSION: MSBNK-BAFG-CSL2311109283
RECORD_TITLE: Drometrizole; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-05di-2910000000-9448cea0cc7757a49c47
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  65.046 3 32
  77.0441 27.5 301
  79.0593 45.4 497
  92.0537 4.2 46
  106.0546 1.5 16
  107.0518 85.4 935
  120.0571 91.2 999
  128.0646 2.8 30
  129.0701 1.1 12
  130.0655 1.1 12
  143.0863 1.8 19
  152.0617 2 21
  153.0713 1.7 18
  154.0665 8.1 88
  155.0732 8.2 89
  165.0573 1.4 15
  168.0807 2 21
  170.0964 2.5 27
  179.0744 1.3 14
  180.0817 6.9 75
  181.0788 2.4 26
  181.0929 1.2 13
  182.0643 1.4 15
  182.0833 3.9 42
  183.0692 34.2 374
  196.0776 1.3 14
  197.0824 5.1 55
  198.1017 1.9 20
  226.0976 48.6 532
//