ACCESSION: MSBNK-BAFG-CSL23111018061
RECORD_TITLE: Proquinazid; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-03di-9000000000-e2005995dc38667d42f7
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  36.0034 4.5 15
  37.0113 20.1 70
  38.0186 28.7 100
  39.0266 27.7 97
  41.0428 12.7 44
  50.0187 4.2 14
  52.0223 11.8 41
  60.0027 30.4 106
  61.0108 146.7 515
  62.0188 284.2 999
  63.0154 24.2 85
  63.0244 50.3 176
  64.0222 5 17
  64.0335 11.4 40
  65.0295 11.4 40
  66.0131 8.5 29
  74.0178 4.9 17
  75.0137 11.3 39
  86.0053 5.7 20
  87.0131 16.5 57
  88.0213 101.1 355
  89.0291 60.5 212
  90.0373 6.6 23
  91.0445 4.6 16
  92.0288 6.1 21
  116.0386 5.5 19
  117.0235 14.4 50
  140.9212 13 45
  164.92 15.3 53
  188.9196 4.8 16
  215.9301 15.4 54
//