ACCESSION: MSBNK-BAFG-CSL23111018066
RECORD_TITLE: Proquinazid; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-03y0-9220000000-b2e6b980bf60d0c00100
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  37.011 13.1 25
  38.0187 26.6 52
  39.027 26.6 52
  41.0423 26.3 52
  52.0219 8.6 17
  60.0029 31.2 61
  61.0108 127.7 252
  62.019 504.6 999
  63.025 61.8 122
  64.0219 7.4 14
  64.0339 30.7 60
  65.0299 27 53
  66.0136 55.5 109
  75.0135 8.2 16
  87.0133 12.3 24
  88.0216 167.5 331
  89.0295 415.2 822
  90.0363 21.8 43
  91.0445 30.8 60
  92.0286 43.7 86
  101.0303 7.7 15
  116.0397 53.5 105
  117.0238 189.2 374
  119.0399 9.2 18
  140.9212 34.8 68
  144.034 8.6 17
  145.0183 56.6 112
  162.0433 5.3 10
  164.9207 77.2 152
  188.9194 29.6 58
  189.9147 9.6 19
  215.9306 386 764
  271.9168 8.5 16
//