ACCESSION: MSBNK-BAFG-CSL2311109274
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$SPLASH: splash10-004i-6900000000-2bc79fb8937ecc8063c0
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  65.0456 7.5 120
  77.0444 62 999
  79.0592 43.5 700
  91.0471 1 16
  92.0536 6.8 109
  94.066 0.8 12
  105.0463 3.9 62
  106.0556 3.5 56
  107.0512 27 435
  115.0556 1.2 19
  120.0574 35.9 578
  127.0536 2.2 35
  128.0616 3.8 61
  129.0608 1.1 17
  130.067 1.4 22
  143.075 0.9 14
  151.0578 1.1 17
  152.0644 3.9 62
  153.0681 1.3 20
  154.0659 22.4 360
  155.0731 6.6 106
  156.0668 1.7 27
  164.0491 0.6 9
  165.0584 1 16
  167.0727 1 16
  168.0826 3.1 49
  171.088 0.8 12
  179.0715 1.9 30
  180.081 5.1 82
  181.0749 8.2 132
  182.0621 2.8 45
  182.0824 7.1 114
  183.0703 11.9 191
  196.0774 2.1 33
  197.0856 2 32
  226.0965 1.5 24
//