ACCESSION: MSBNK-BAFG-CSL23111018068
RECORD_TITLE: Proquinazid; LC-ESI-QTOF; MS2; 150 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$NAME: Proquinazid
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₄H₁₇IN₂O₂
CH$EXACT_MASS: 372.0335
CH$SMILES: CCCN1C(=O)C2=C(C=CC(=C2)I)N=C1OCCC
CH$IUPAC: InChI=1S/C14H17IN2O2/c1-3-7-17-13(18)11-9-10(15)5-6-12(11)16-14(17)19-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
CH$LINK: CAS 189278-12-4
CH$LINK: INCHIKEY FLVBXVXXXMLMOX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 17.121 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 373.0408
MS$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$SPLASH: splash10-03di-9000000000-ea16a801bdf78370ec99
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  36.0029 4.3 18
  37.011 20.9 88
  38.0188 27.7 117
  39.0268 29.2 123
  41.0422 9.6 40
  50.0187 4.7 19
  52.0215 9.7 41
  60.0029 31.6 133
  61.0111 151 638
  62.0189 236.2 999
  63.0229 65.5 277
  64.0222 4.9 20
  64.034 8.4 35
  65.0293 9 38
  66.0137 6 25
  74.0186 5.6 23
  75.0133 10.3 43
  76.0207 2.5 10
  86.0052 5.6 23
  87.0133 14.3 60
  88.0215 85.7 362
  89.0291 32.8 138
  90.0371 4.2 17
  91.0441 2.5 10
  92.0282 3.7 15
  116.0397 2.6 10
  117.0228 6.4 27
  140.9204 9.2 38
  164.9206 9.2 38
  215.9306 7 29
//