ACCESSION: MSBNK-BAFG-CSL2311109282
RECORD_TITLE: Drometrizole; 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$NAME: Drometrizole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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 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$SPLASH: splash10-004i-9600000000-63c0da964b4323dd535d
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  65.0455 12 227
  75.0279 1.2 22
  77.0445 52.8 999
  78.0404 3.6 68
  79.0477 7.4 140
  80.0562 1.3 24
  89.0434 0.8 15
  91.0477 1.1 20
  92.0535 1.6 30
  93.0617 0.9 17
  101.0385 0.9 17
  102.047 2.8 52
  105.0464 9.4 177
  106.0564 1 18
  107.0523 0.9 17
  115.0567 1.7 32
  120.0585 1.8 34
  126.0483 2.2 41
  127.0565 8.9 168
  128.0502 5.4 102
  129.0474 0.9 17
  130.0662 0.8 15
  139.0566 0.6 11
  140.0486 1 18
  151.0553 1.1 20
  152.0628 2.4 45
  153.0593 1 18
  154.0669 6.1 115
  155.0622 1.1 20
  164.0518 1.5 28
  166.0606 0.6 11
  167.0719 2.9 54
  168.0801 0.7 13
  179.0702 0.8 15
  180.0784 0.7 13
  181.0763 3 56
  182.0679 0.6 11
//